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

C62H71N8O27S7+ — CID 129163981

IUPAC6-[(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
SMILESCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3cc(S(=O)(=O)O)c4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)c3cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)ccc3c21
InChIInChI=1S/C62H70N8O27S7/c1-61(2)52(69(21-7-5-6-12-54(71)72)48-34-50(103(92,93)94)42-28-36(13-15-40(42)55(48)61)38-30-44(57(73)63-17-24-99(80,81)82)67-45(31-38)58(74)64-18-25-100(83,84)85)10-8-11-53-62(3,4)56-41-16-14-37(29-43(41)51(104(95,96)97)35-49(56)70(53)22-9-23-98(77,78)79)39-32-46(59(75)65-19-26-101(86,87)88)68-47(33-39)60(76)66-20-27-102(89,90)91/h8,10-11,13-16,28-35H,5-7,9,12,17-27H2,1-4H3,(H11-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1
InChIKeyYWSPZBBWCYBXNH-UHFFFAOYSA-O
MW1584.75 g/mol
LogP3.62
Rot. Bonds32

About 6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-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

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 (PubChem CID 129163981) has the molecular formula C62H71N8O27S7+ and a molecular weight of 1584.75 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]-1,1-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.

Molecular Properties

Compound Name6-[(2E)-7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2-[(E)-3-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-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
PubChem CID129163981
Molecular FormulaC62H71N8O27S7+
Molecular Weight1584.75 g/mol
Exact Mass1583.25
IUPAC Name6-[(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
SMILESCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3cc(S(=O)(=O)O)c4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)c3cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)ccc3c21
InChIInChI=1S/C62H70N8O27S7/c1-61(2)52(69(21-7-5-6-12-54(71)72)48-34-50(103(92,93)94)42-28-36(13-15-40(42)55(48)61)38-30-44(57(73)63-17-24-99(80,81)82)67-45(31-38)58(74)64-18-25-100(83,84)85)10-8-11-53-62(3,4)56-41-16-14-37(29-43(41)51(104(95,96)97)35-49(56)70(53)22-9-23-98(77,78)79)39-32-46(59(75)65-19-26-101(86,87)88)68-47(33-39)60(76)66-20-27-102(89,90)91/h8,10-11,13-16,28-35H,5-7,9,12,17-27H2,1-4H3,(H11-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1
InChIKeyYWSPZBBWCYBXNH-UHFFFAOYSA-O
XLogP3.62
TPSA566.32 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.75
LogP ≤ 53.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

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]-1,1-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 with MolForge

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Related Compounds

(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
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
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
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
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
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
6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 123846394
3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
CID 138112815
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
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-[(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

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]-1,1-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?
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]-1,1-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) is 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.
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]-1,1-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?
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]-1,1-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 is CC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3cc(S(=O)(=O)O)c4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)c3cc(-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]-1,1-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?
The InChIKey is YWSPZBBWCYBXNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H70N8O27S7/c1-61(2)52(69(21-7-5-6-12-54(71)72)48-34-50(103(92,93)94)42-28-36(13-15-40(42)55(48)61)38-30-44(57(73)63-17-24-99(80,81)82)67-45(31-38)58(74)64-18-25-100(83,84)85)10-8-11-53-62(3,4)56-41-16-14-37(29-43(41)51(104(95,96)97)35-49(56)70(53)22-9-23-98(77,78)79)39-32-46(59(75)65-19-26-101(86,87)88)68-47(33-39)60(76)66-20-27-102(89,90)91/h8,10-11,13-16,28-35H,5-7,9,12,17-27H2,1-4H3,(H11-,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/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]-1,1-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?
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 has a molecular weight of 1584.75 g/mol, XLogP of 3.62, 32 rotatable bonds, 12 hydrogen bond donors, and 22 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]-1,1-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 is sourced from PubChem (CID 129163981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).