4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid

C39H44N3O6S+ — CID 76810355

IUPAC4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid
SMILESCCN1C(=CC=C(C=CC2=[N+](CC)c3ccccc3C2(C)C)CCC(=O)Nc2ccc(C(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C39H43N3O6S/c1-7-41-32-12-10-9-11-30(32)38(3,4)34(41)22-13-26(15-24-36(43)40-28-18-16-27(17-19-28)37(44)45)14-23-35-39(5,6)31-25-29(49(46,47)48)20-21-33(31)42(35)8-2/h9-14,16-23,25H,7-8,15,24H2,1-6H3,(H2-,40,43,44,45,46,47,48)/p+1
InChIKeyJDODSOQEMUDHJB-UHFFFAOYSA-O
MW682.86 g/mol
LogP7.63
Rot. Bonds11

About 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid

4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid (PubChem CID 76810355) has the molecular formula C39H44N3O6S+ and a molecular weight of 682.86 g/mol. Its IUPAC name is 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid
PubChem CID76810355
Molecular FormulaC39H44N3O6S+
Molecular Weight682.86 g/mol
Exact Mass682.29
IUPAC Name4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid
SMILESCCN1C(=CC=C(C=CC2=[N+](CC)c3ccccc3C2(C)C)CCC(=O)Nc2ccc(C(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C39H43N3O6S/c1-7-41-32-12-10-9-11-30(32)38(3,4)34(41)22-13-26(15-24-36(43)40-28-18-16-27(17-19-28)37(44)45)14-23-35-39(5,6)31-25-29(49(46,47)48)20-21-33(31)42(35)8-2/h9-14,16-23,25H,7-8,15,24H2,1-6H3,(H2-,40,43,44,45,46,47,48)/p+1
InChIKeyJDODSOQEMUDHJB-UHFFFAOYSA-O
XLogP7.63
TPSA127.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate
CID 171129631
CID 58518994
CID 58518994
(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
CID 122534708
tetrasodium;4-[[(E,6E)-4-[(E)-2-(3-ethyl-1,1-dimethyl-7,9-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-(3-ethyl-1,1-dimethyl-7,9-disulfonatobenzo[e]indol-2-ylidene)hex-4-enoyl]amino]benzoate
CID 46198490
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
(2E)-2-[(2Z,4E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 10212575
4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate
CID 159286039
(2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 160596077
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid (CID 76810355) is 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid is CCN1C(=CC=C(C=CC2=[N+](CC)c3ccccc3C2(C)C)CCC(=O)Nc2ccc(C(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid?
The InChIKey is JDODSOQEMUDHJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H43N3O6S/c1-7-41-32-12-10-9-11-30(32)38(3,4)34(41)22-13-26(15-24-36(43)40-28-18-16-27(17-19-28)37(44)45)14-23-35-39(5,6)31-25-29(49(46,47)48)20-21-33(31)42(35)8-2/h9-14,16-23,25H,7-8,15,24H2,1-6H3,(H2-,40,43,44,45,46,47,48)/p+1.
What are the key properties of 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid?
4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid has a molecular weight of 682.86 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid is sourced from PubChem (CID 76810355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).