6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

C62H71N8O24S6+ — CID 137198637

IUPAC6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(CS(=O)(=O)O)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc3cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)ccc3c21
InChIInChI=1S/C62H70N8O24S6/c1-61(2)52(69(24-6-4-5-11-54(71)72)50-18-14-40-31-38(12-16-44(40)55(50)61)42-33-46(57(73)63-20-27-96(80,81)82)67-47(34-42)58(74)64-21-28-97(83,84)85)9-7-10-53-62(3,37-100(92,93)94)56-45-17-13-39(32-41(45)15-19-51(56)70(53)25-8-26-95(77,78)79)43-35-48(59(75)65-22-29-98(86,87)88)68-49(36-43)60(76)66-23-30-99(89,90)91/h7,9-10,12-19,31-36H,4-6,8,11,20-30,37H2,1-3H3,(H10-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1
InChIKeyAHNMZMYARUJPJB-UHFFFAOYSA-O
MW1504.68 g/mol
LogP3.99
Rot. Bonds32

About 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (PubChem CID 137198637) has the molecular formula C62H71N8O24S6+ and a molecular weight of 1504.68 g/mol. Its IUPAC name is 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
PubChem CID137198637
Molecular FormulaC62H71N8O24S6+
Molecular Weight1504.68 g/mol
Exact Mass1503.29
IUPAC Name6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
SMILESCC1(CS(=O)(=O)O)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc3cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)ccc3c21
InChIInChI=1S/C62H70N8O24S6/c1-61(2)52(69(24-6-4-5-11-54(71)72)50-18-14-40-31-38(12-16-44(40)55(50)61)42-33-46(57(73)63-20-27-96(80,81)82)67-47(34-42)58(74)64-21-28-97(83,84)85)9-7-10-53-62(3,37-100(92,93)94)56-45-17-13-39(32-41(45)15-19-51(56)70(53)25-8-26-95(77,78)79)43-35-48(59(75)65-22-29-98(86,87)88)68-49(36-43)60(76)66-23-30-99(89,90)91/h7,9-10,12-19,31-36H,4-6,8,11,20-30,37H2,1-3H3,(H10-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1
InChIKeyAHNMZMYARUJPJB-UHFFFAOYSA-O
XLogP3.99
TPSA511.95 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.68
LogP ≤ 53.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid with MolForge

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Related Compounds

6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-5-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-5-sulfobenzo[e]indol-3-yl]hexanoic acid
CID 129163981
(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid
CID 87066399
3-[2-[(1E,3E,5E)-5-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-pentylindol-2-ylidene]penta-1,3-dienyl]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 87066435
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
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
CID 175629349
6-[(2E)-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-yl]hexanoic acid
CID 121285208
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
6-[[4-[(2E)-2-[(E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(sulfomethylcarbamoyl)-4-pyridinyl]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,3-bis(3-sulfopropyl)thieno[2,3-g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 155049537
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 169494090

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid (CID 137198637) is 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is CC1(CS(=O)(=O)O)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc3cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)ccc3c21.
What is the InChIKey of 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
The InChIKey is AHNMZMYARUJPJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H70N8O24S6/c1-61(2)52(69(24-6-4-5-11-54(71)72)50-18-14-40-31-38(12-16-44(40)55(50)61)42-33-46(57(73)63-20-27-96(80,81)82)67-47(34-42)58(74)64-21-28-97(83,84)85)9-7-10-53-62(3,37-100(92,93)94)56-45-17-13-39(32-41(45)15-19-51(56)70(53)25-8-26-95(77,78)79)43-35-48(59(75)65-22-29-98(86,87)88)68-49(36-43)60(76)66-23-30-99(89,90)91/h7,9-10,12-19,31-36H,4-6,8,11,20-30,37H2,1-3H3,(H10-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1.
What are the key properties of 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid?
6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 1504.68 g/mol, XLogP of 3.99, 32 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 137198637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).