4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C38H46Br2ClN2O3S+ — CID 58332507

IUPAC4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)CC2)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C38H45Br2ClN2O3S/c1-6-7-8-21-42-32-17-15-28(39)24-30(32)37(2,3)34(42)19-13-26-11-12-27(36(26)41)14-20-35-38(4,5)31-25-29(40)16-18-33(31)43(35)22-9-10-23-47(44,45)46/h13-20,24-25H,6-12,21-23H2,1-5H3/p+1
InChIKeySOJQULCLFNNJEH-UHFFFAOYSA-O
MW806.12 g/mol
LogP10.90
Rot. Bonds12

About 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 58332507) has the molecular formula C38H46Br2ClN2O3S+ and a molecular weight of 806.12 g/mol. Its IUPAC name is 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
PubChem CID58332507
Molecular FormulaC38H46Br2ClN2O3S+
Molecular Weight806.12 g/mol
Exact Mass803.13
IUPAC Name4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)CC2)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C38H45Br2ClN2O3S/c1-6-7-8-21-42-32-17-15-28(39)24-30(32)37(2,3)34(42)19-13-26-11-12-27(36(26)41)14-20-35-38(4,5)31-25-29(40)16-18-33(31)43(35)22-9-10-23-47(44,45)46/h13-20,24-25H,6-12,21-23H2,1-5H3/p+1
InChIKeySOJQULCLFNNJEH-UHFFFAOYSA-O
XLogP10.90
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.12
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic 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

4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91561987
2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102528077
(2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide
CID 175376678
4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 6007258
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
4-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indol-1-yl]butane-1-sulfonic acid
CID 157181040
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91122214
[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58332597
4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 135998003
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 178184112

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 58332507) is 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)CC2)C(C)(C)c2cc(Br)ccc21.
What is the InChIKey of 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The InChIKey is SOJQULCLFNNJEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H45Br2ClN2O3S/c1-6-7-8-21-42-32-17-15-28(39)24-30(32)37(2,3)34(42)19-13-26-11-12-27(36(26)41)14-20-35-38(4,5)31-25-29(40)16-18-33(31)43(35)22-9-10-23-47(44,45)46/h13-20,24-25H,6-12,21-23H2,1-5H3/p+1.
What are the key properties of 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 806.12 g/mol, XLogP of 10.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58332507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).