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

C47H50N3O10S2+ — CID 159286881

IUPAC8-[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
SMILESCCNC(=O)C1(C(=O)CCCCCCC(=O)O)CC(=CC=c2c3cccc4c(S(=O)(=O)O)ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3ccc(S(=O)(=O)O)c4cccc2c34)C1
InChIInChI=1S/C47H49N3O10S2/c1-4-48-46(54)47(42(51)17-9-7-8-10-18-43(52)53)28-30(19-21-36-32-13-11-15-34-40(61(55,56)57)25-23-38(44(32)34)49(36)5-2)27-31(29-47)20-22-37-33-14-12-16-35-41(62(58,59)60)26-24-39(45(33)35)50(37)6-3/h11-16,19-27H,4-10,17-18,28-29H2,1-3H3,(H3-,48,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyWQEDUFIDGHYCTB-UHFFFAOYSA-O
MW881.06 g/mol
LogP7.45
Rot. Bonds17

About 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

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 (PubChem CID 159286881) has the molecular formula C47H50N3O10S2+ and a molecular weight of 881.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID159286881
Molecular FormulaC47H50N3O10S2+
Molecular Weight881.06 g/mol
Exact Mass880.29
IUPAC Name8-[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
SMILESCCNC(=O)C1(C(=O)CCCCCCC(=O)O)CC(=CC=c2c3cccc4c(S(=O)(=O)O)ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3ccc(S(=O)(=O)O)c4cccc2c34)C1
InChIInChI=1S/C47H49N3O10S2/c1-4-48-46(54)47(42(51)17-9-7-8-10-18-43(52)53)28-30(19-21-36-32-13-11-15-34-40(61(55,56)57)25-23-38(44(32)34)49(36)5-2)27-31(29-47)20-22-37-33-14-12-16-35-41(62(58,59)60)26-24-39(45(33)35)50(37)6-3/h11-16,19-27H,4-10,17-18,28-29H2,1-3H3,(H3-,48,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyWQEDUFIDGHYCTB-UHFFFAOYSA-O
XLogP7.45
TPSA200.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.06
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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
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
(2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole
CID 45115001
(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
(2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
CID 157290677
6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
CID 86288068
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
1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate
CID 177085655
2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163732074
(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)
CID 159119342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C1(C(=O)CCCCCCC(=O)O)CC(=CC=c2c3cccc4c(S(=O)(=O)O)ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3ccc(S(=O)(=O)O)c4cccc2c34)C1.
What is the InChIKey of 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?
The InChIKey is WQEDUFIDGHYCTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H49N3O10S2/c1-4-48-46(54)47(42(51)17-9-7-8-10-18-43(52)53)28-30(19-21-36-32-13-11-15-34-40(61(55,56)57)25-23-38(44(32)34)49(36)5-2)27-31(29-47)20-22-37-33-14-12-16-35-41(62(58,59)60)26-24-39(45(33)35)50(37)6-3/h11-16,19-27H,4-10,17-18,28-29H2,1-3H3,(H3-,48,52,53,54,55,56,57,58,59,60)/p+1.
What are the key properties of 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?
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 has a molecular weight of 881.06 g/mol, XLogP of 7.45, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159286881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).