6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid

C48H67N6O24S6+ — CID 177339164

IUPAC6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21
InChIInChI=1S/C48H66N6O24S6/c1-47(2)38(53(20-9-5-8-14-40(55)56)36-30-32(43(57)49-16-24-81(67,68)69)28-34(41(36)47)45(59)51-18-26-83(73,74)75)12-6-4-7-13-39-48(3,15-10-22-79(61,62)63)42-35(46(60)52-19-27-84(76,77)78)29-33(44(58)50-17-25-82(70,71)72)31-37(42)54(39)21-11-23-80(64,65)66/h4,6-7,12-13,28-31H,5,8-11,14-27H2,1-3H3,(H10-,49,50,51,52,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p+1
InChIKeyMGKYGCZXHUIHBO-UHFFFAOYSA-O
MW1304.48 g/mol
LogP0.90
Rot. Bonds33

About 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid

6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 177339164) has the molecular formula C48H67N6O24S6+ and a molecular weight of 1304.48 g/mol. Its IUPAC name is 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID177339164
Molecular FormulaC48H67N6O24S6+
Molecular Weight1304.48 g/mol
Exact Mass1303.25
IUPAC Name6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21
InChIInChI=1S/C48H66N6O24S6/c1-47(2)38(53(20-9-5-8-14-40(55)56)36-30-32(43(57)49-16-24-81(67,68)69)28-34(41(36)47)45(59)51-18-26-83(73,74)75)12-6-4-7-13-39-48(3,15-10-22-79(61,62)63)42-35(46(60)52-19-27-84(76,77)78)29-33(44(58)50-17-25-82(70,71)72)31-37(42)54(39)21-11-23-80(64,65)66/h4,6-7,12-13,28-31H,5,8-11,14-27H2,1-3H3,(H10-,49,50,51,52,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p+1
InChIKeyMGKYGCZXHUIHBO-UHFFFAOYSA-O
XLogP0.90
TPSA486.17 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.48
LogP ≤ 50.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629494
6-[1-methyl-2-[(E,3E)-3-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-1-yl]hexanoic acid
CID 176555544
3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
CID 147114095
6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629533
6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 175629811
6-[2-[5-[3-(2-methoxyethyl)-7-(2-methoxyethylcarbamoyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123384221
4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid
CID 129315233
2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 163956746
6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 73173852
6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 147304276
6-[2-[7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123390436
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990

Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid (CID 177339164) is 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21.
What is the InChIKey of 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is MGKYGCZXHUIHBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H66N6O24S6/c1-47(2)38(53(20-9-5-8-14-40(55)56)36-30-32(43(57)49-16-24-81(67,68)69)28-34(41(36)47)45(59)51-18-26-83(73,74)75)12-6-4-7-13-39-48(3,15-10-22-79(61,62)63)42-35(46(60)52-19-27-84(76,77)78)29-33(44(58)50-17-25-82(70,71)72)31-37(42)54(39)21-11-23-80(64,65)66/h4,6-7,12-13,28-31H,5,8-11,14-27H2,1-3H3,(H10-,49,50,51,52,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p+1.
What are the key properties of 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid?
6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 1304.48 g/mol, XLogP of 0.90, 33 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 177339164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).