Chlorpheniramine tannateProduct ingredient for Chlorpheniramine

Name

Chlorpheniramine tannate

Drug Entry

Chlorpheniramine

A histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than promethazine.

See full entry for Chlorpheniramine

Accession Number

DBSALT001556

Structure

Similar Structures

Synonyms

Chlorphenamine tannate

UNII

72JT935YTT

CAS Number

1405-56-7

Weight

Average: 1976.0
Monoisotopic: 1974.2966505

Chemical Formula

C₉₂H₇₁ClN₂O₄₆

InChI Key

KOOFUFFGNZKXFG-HBNMXAOGSA-N

InChI

InChI=1S/C76H52O46.C16H19ClN2/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h1-20,52,63-65,76-101H,21H2;3-9,11,15H,10,12H2,1-2H3/t52-,63-,64+,65-,76+;/m1./s1

IUPAC Name

2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate; [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

SMILES

CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1.OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

External Links

ChemSpider: 57524762

Predicted Properties

Property	Value	Source
Water Solubility	0.407 mg/mL	ALOGPS
logP	4.73	ALOGPS
logP	13.51	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.61	Chemaxon
pKa (Strongest Basic)	-4.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	36	Chemaxon
Hydrogen Donor Count	25	Chemaxon
Polar Surface Area	777.98 Å²	Chemaxon
Rotatable Bond Count	36	Chemaxon
Refractivity	393.57 m³·mol^-1	Chemaxon
Polarizability	155.96 Å³	Chemaxon
Number of Rings	13	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Chlorpheniramine tannateProduct ingredient for Chlorpheniramine

Structure for Chlorpheniramine tannate (DBSALT001556)