3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate

C30H37N2O5S- — CID 129078494

IUPAC3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate
SMILESC=C(/C=C/C=C/N(C(C)=O)c1ccccc1)C(C)(C)c1cc(S(=O)[O-])ccc1N(C)CCCCCC(=O)O
InChIInChI=1S/C30H38N2O5S/c1-23(14-11-13-21-32(24(2)33)25-15-8-6-9-16-25)30(3,4)27-22-26(38(36)37)18-19-28(27)31(5)20-12-7-10-17-29(34)35/h6,8-9,11,13-16,18-19,21-22H,1,7,10,12,17,20H2,2-5H3,(H,34,35)(H,36,37)/p-1/b14-11+,21-13+
InChIKeyGMKMGYNVGGOITP-WWYKEHLISA-M
MW537.70 g/mol
LogP5.96
Rot. Bonds14

About 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate

3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate (PubChem CID 129078494) has the molecular formula C30H37N2O5S- and a molecular weight of 537.70 g/mol. Its IUPAC name is 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate.

Molecular Properties

Compound Name3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate
PubChem CID129078494
Molecular FormulaC30H37N2O5S-
Molecular Weight537.70 g/mol
Exact Mass537.24
IUPAC Name3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate
SMILESC=C(/C=C/C=C/N(C(C)=O)c1ccccc1)C(C)(C)c1cc(S(=O)[O-])ccc1N(C)CCCCCC(=O)O
InChIInChI=1S/C30H38N2O5S/c1-23(14-11-13-21-32(24(2)33)25-15-8-6-9-16-25)30(3,4)27-22-26(38(36)37)18-19-28(27)31(5)20-12-7-10-17-29(34)35/h6,8-9,11,13-16,18-19,21-22H,1,7,10,12,17,20H2,2-5H3,(H,34,35)(H,36,37)/p-1/b14-11+,21-13+
InChIKeyGMKMGYNVGGOITP-WWYKEHLISA-M
XLogP5.96
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid
CID 123137893
5-[3-(N-methylanilino)propylamino]pentanoic acid
CID 103232553
5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate
CID 138600443
5-[1H-indol-3-yl(methyl)amino]pentanoic acid
CID 115218967
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 107303239
4-(3-hydroxy-N-methylanilino)butanoic acid
CID 103828767
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)aniline
CID 107205331

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate?
The IUPAC name of 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate (CID 129078494) is 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate.
What is the SMILES notation for 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate?
The canonical SMILES for 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate is C=C(/C=C/C=C/N(C(C)=O)c1ccccc1)C(C)(C)c1cc(S(=O)[O-])ccc1N(C)CCCCCC(=O)O.
What is the InChIKey of 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate?
The InChIKey is GMKMGYNVGGOITP-WWYKEHLISA-M. The full InChI is InChI=1S/C30H38N2O5S/c1-23(14-11-13-21-32(24(2)33)25-15-8-6-9-16-25)30(3,4)27-22-26(38(36)37)18-19-28(27)31(5)20-12-7-10-17-29(34)35/h6,8-9,11,13-16,18-19,21-22H,1,7,10,12,17,20H2,2-5H3,(H,34,35)(H,36,37)/p-1/b14-11+,21-13+.
What are the key properties of 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate?
3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate has a molecular weight of 537.70 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate is sourced from PubChem (CID 129078494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).