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(S)-Chloropheniramine 3,5-Dinitrobenzoic Acid

CAT: 0572-TRC-C424288-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C424288-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1174022-64-0
Synonyms
(gammaS)-gamma-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine 3,5-Dinitrobenzoic Acid;
Hazard Statement
No Data Available
Smiles
CN(C)CC[C@@H](c1ccc(Cl)cc1)c2ccccn2.OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
Molecular Formula
C16H19ClN2 . C7H4N2O6
Shipping Conditions
Room Temperature

Chemical Information

(S)-Chloropheniramine 3,5-Dinitrobenzoic Acid
CAS Number1174022-64-0
PubChem CID169436383
IUPAC Name(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
Molecular FormulaC23H23ClN4O6
Molecular Weight486.9
Topological Polar Surface Area145
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity520
SMILES
CN(C)CC[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H19ClN2.C7H4N2O6/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3-9,11,15H,10,12H2,1-2H3;1-3H,(H,10,11)/t15-;/m0./s1
InChIKey
JSXNSMMRWKWCFR-RSAXXLAASA-N
Chemical Structure
2D Structure
2D structure of (S)-Chloropheniramine 3,5-Dinitrobenzoic Acid
CAS: 1174022-64-0
CID: 169436383
Formula: C23H23ClN4O6
MW: 486.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass486.1306122
Monoisotopic Mass486.1306122
Topological Polar Surface Area145 Ų
Heavy Atom Count34
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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