4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid

C31H31N2O9S2+ — CID 123298654

IUPAC4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid
SMILESCC(=O)N(C=CC=CC1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H30N2O9S2/c1-22(34)32(25-8-4-3-5-9-25)17-7-6-10-29-31(2,21-23-11-13-24(14-12-23)30(35)36)27-20-26(44(40,41)42)15-16-28(27)33(29)18-19-43(37,38)39/h3-17,20H,18-19,21H2,1-2H3,(H2-,35,36,37,38,39,40,41,42)/p+1
InChIKeyQKESJZPDVAREQY-UHFFFAOYSA-O
MW639.73 g/mol
LogP4.24
Rot. Bonds11

About 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid

4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid (PubChem CID 123298654) has the molecular formula C31H31N2O9S2+ and a molecular weight of 639.73 g/mol. Its IUPAC name is 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid
PubChem CID123298654
Molecular FormulaC31H31N2O9S2+
Molecular Weight639.73 g/mol
Exact Mass639.15
IUPAC Name4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid
SMILESCC(=O)N(C=CC=CC1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H30N2O9S2/c1-22(34)32(25-8-4-3-5-9-25)17-7-6-10-29-31(2,21-23-11-13-24(14-12-23)30(35)36)27-20-26(44(40,41)42)15-16-28(27)33(29)18-19-43(37,38)39/h3-17,20H,18-19,21H2,1-2H3,(H2-,35,36,37,38,39,40,41,42)/p+1
InChIKeyQKESJZPDVAREQY-UHFFFAOYSA-O
XLogP4.24
TPSA169.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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

4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid
CID 123900661
2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 75213196
disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate
CID 177071058
[2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium
CID 144616737
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 136645914
N-[(1E,3E,5E)-6-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hexa-1,3,5-trienyl]-N-phenylacetamide
CID 135979530
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90867089
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 134513505

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid (CID 123298654) is 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid is CC(=O)N(C=CC=CC1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)Cc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid?
The InChIKey is QKESJZPDVAREQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N2O9S2/c1-22(34)32(25-8-4-3-5-9-25)17-7-6-10-29-31(2,21-23-11-13-24(14-12-23)30(35)36)27-20-26(44(40,41)42)15-16-28(27)33(29)18-19-43(37,38)39/h3-17,20H,18-19,21H2,1-2H3,(H2-,35,36,37,38,39,40,41,42)/p+1.
What are the key properties of 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid?
4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid has a molecular weight of 639.73 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid is sourced from PubChem (CID 123298654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).