2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid

C46H44N3O10S2+ — CID 157394965

IUPAC2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid
SMILESCCCC(=O)C1(C(=O)CN2C(=O)CCC2=O)CC(/C=C/C2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)=C/C(=C/C=c2c3cccc4cccc(c43)n2CC)C1
InChIInChI=1S/C46H43N3O10S2/c1-4-10-39(50)46(40(51)27-49-41(52)21-22-42(49)53)25-28(17-19-34-31-13-7-11-30-12-8-16-36(43(30)31)47(34)5-2)23-29(26-46)18-20-35-32-14-9-15-33-37(60(54,55)56)24-38(61(57,58)59)45(44(32)33)48(35)6-3/h7-9,11-20,23-24H,4-6,10,21-22,25-27H2,1-3H3,(H-,54,55,56,57,58,59)/p+1
InChIKeyBVLUTVKZJFTFPT-UHFFFAOYSA-O
MW863.00 g/mol
LogP6.40
Rot. Bonds13

About 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid

2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid (PubChem CID 157394965) has the molecular formula C46H44N3O10S2+ and a molecular weight of 863.00 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid
PubChem CID157394965
Molecular FormulaC46H44N3O10S2+
Molecular Weight863.00 g/mol
Exact Mass862.25
IUPAC Name2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid
SMILESCCCC(=O)C1(C(=O)CN2C(=O)CCC2=O)CC(/C=C/C2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)=C/C(=C/C=c2c3cccc4cccc(c43)n2CC)C1
InChIInChI=1S/C46H43N3O10S2/c1-4-10-39(50)46(40(51)27-49-41(52)21-22-42(49)53)25-28(17-19-34-31-13-7-11-30-12-8-16-36(43(30)31)47(34)5-2)23-29(26-46)18-20-35-32-14-9-15-33-37(60(54,55)56)24-38(61(57,58)59)45(44(32)33)48(35)6-3/h7-9,11-20,23-24H,4-6,10,21-22,25-27H2,1-3H3,(H-,54,55,56,57,58,59)/p+1
InChIKeyBVLUTVKZJFTFPT-UHFFFAOYSA-O
XLogP6.40
TPSA188.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.00
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid with MolForge

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Related Compounds

2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)
CID 162046339
2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate
CID 174065135
8-[1-(ethylcarbamoyl)-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-8-oxooctanoic acid
CID 159286881
1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate
CID 57347266
2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide
CID 158098914
(5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)
CID 157195014
4-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385222
(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 44537542
(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
CID 66523675
1,3-diethyl-5-[(2E,5Z)-2-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 157474518
(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole
CID 146675223
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 46783906

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid?
The IUPAC name of 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid (CID 157394965) is 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid.
What is the SMILES notation for 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid?
The canonical SMILES for 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid is CCCC(=O)C1(C(=O)CN2C(=O)CCC2=O)CC(/C=C/C2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)=C/C(=C/C=c2c3cccc4cccc(c43)n2CC)C1.
What is the InChIKey of 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid?
The InChIKey is BVLUTVKZJFTFPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H43N3O10S2/c1-4-10-39(50)46(40(51)27-49-41(52)21-22-42(49)53)25-28(17-19-34-31-13-7-11-30-12-8-16-36(43(30)31)47(34)5-2)23-29(26-46)18-20-35-32-14-9-15-33-37(60(54,55)56)24-38(61(57,58)59)45(44(32)33)48(35)6-3/h7-9,11-20,23-24H,4-6,10,21-22,25-27H2,1-3H3,(H-,54,55,56,57,58,59)/p+1.
What are the key properties of 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid?
2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid has a molecular weight of 863.00 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid is sourced from PubChem (CID 157394965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).