1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C49H54N3O10S2+ — CID 15864222

IUPAC1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c2ccc3ccccc3c21
InChIInChI=1S/C49H53N3O10S2/c1-48(2)41(23-9-6-5-7-10-24-42-49(3,4)46-37-22-15-13-20-35(37)27-29-39(46)51(42)31-17-18-32-63(56,57)58)50(38-28-26-34-19-12-14-21-36(34)45(38)48)30-16-8-11-25-44(54)62-52-43(53)33-40(47(52)55)64(59,60)61/h5-7,9-10,12-15,19-24,26-29,40H,8,11,16-18,25,30-33H2,1-4H3,(H-,56,57,58,59,60,61)/p+1
InChIKeyIGFQGAQGMSLVQR-UHFFFAOYSA-O
MW909.12 g/mol
LogP8.42
Rot. Bonds17

About 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 15864222) has the molecular formula C49H54N3O10S2+ and a molecular weight of 909.12 g/mol. Its IUPAC name is 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID15864222
Molecular FormulaC49H54N3O10S2+
Molecular Weight909.12 g/mol
Exact Mass908.32
IUPAC Name1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c2ccc3ccccc3c21
InChIInChI=1S/C49H53N3O10S2/c1-48(2)41(23-9-6-5-7-10-24-42-49(3,4)46-37-22-15-13-20-35(37)27-29-39(46)51(42)31-17-18-32-63(56,57)58)50(38-28-26-34-19-12-14-21-36(34)45(38)48)30-16-8-11-25-44(54)62-52-43(53)33-40(47(52)55)64(59,60)61/h5-7,9-10,12-15,19-24,26-29,40H,8,11,16-18,25,30-33H2,1-4H3,(H-,56,57,58,59,60,61)/p+1
InChIKeyIGFQGAQGMSLVQR-UHFFFAOYSA-O
XLogP8.42
TPSA178.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.12
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid with MolForge

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Related Compounds

1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58122276
4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 160587647
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
CID 166600377
CID 166600377
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 15864222) is 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c2ccc3ccccc3c21.
What is the InChIKey of 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is IGFQGAQGMSLVQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H53N3O10S2/c1-48(2)41(23-9-6-5-7-10-24-42-49(3,4)46-37-22-15-13-20-35(37)27-29-39(46)51(42)31-17-18-32-63(56,57)58)50(38-28-26-34-19-12-14-21-36(34)45(38)48)30-16-8-11-25-44(54)62-52-43(53)33-40(47(52)55)64(59,60)61/h5-7,9-10,12-15,19-24,26-29,40H,8,11,16-18,25,30-33H2,1-4H3,(H-,56,57,58,59,60,61)/p+1.
What are the key properties of 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 909.12 g/mol, XLogP of 8.42, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 15864222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).