3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol

C25H28N2O8S — CID 139082913

IUPAC3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.CO.O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C16H19N2.C8H6O7S.CH4O/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;1-2/h4-13H,1-3H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15);2H,1H3/q+1;;/p-1
InChIKeyCNNARFUFMNXMTR-UHFFFAOYSA-M
MW516.57 g/mol
LogP2.34
Rot. Bonds6

About 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol

3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol (PubChem CID 139082913) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol.

Molecular Properties

Compound Name3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol
PubChem CID139082913
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Name3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.CO.O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C16H19N2.C8H6O7S.CH4O/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;1-2/h4-13H,1-3H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15);2H,1H3/q+1;;/p-1
InChIKeyCNNARFUFMNXMTR-UHFFFAOYSA-M
XLogP2.34
TPSA159.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
CID 69397190
CID 69397190
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
CID 639936
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol?
The IUPAC name of 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol (CID 139082913) is 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol.
What is the SMILES notation for 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol?
The canonical SMILES for 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol is CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.CO.O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol?
The InChIKey is CNNARFUFMNXMTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2.C8H6O7S.CH4O/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;1-2/h4-13H,1-3H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15);2H,1H3/q+1;;/p-1.
What are the key properties of 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol?
3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol has a molecular weight of 516.57 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol is sourced from PubChem (CID 139082913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).