4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C33H44Cl2N3O6S2+ — CID 58700655

IUPAC4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCCNOS(=O)(=O)CCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)O)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C33H43Cl2N3O6S2/c1-6-36-44-46(42,43)21-10-8-19-38-29-17-15-25(35)23-27(29)33(4,5)31(38)13-11-12-30-32(2,3)26-22-24(34)14-16-28(26)37(30)18-7-9-20-45(39,40)41/h11-17,22-23,36H,6-10,18-21H2,1-5H3/p+1
InChIKeyXUQVUIHBTKTODC-UHFFFAOYSA-O
MW713.77 g/mol
LogP6.93
Rot. Bonds15

About 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 58700655) has the molecular formula C33H44Cl2N3O6S2+ and a molecular weight of 713.77 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
PubChem CID58700655
Molecular FormulaC33H44Cl2N3O6S2+
Molecular Weight713.77 g/mol
Exact Mass712.20
IUPAC Name4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCCNOS(=O)(=O)CCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)O)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C33H43Cl2N3O6S2/c1-6-36-44-46(42,43)21-10-8-19-38-29-17-15-25(35)23-27(29)33(4,5)31(38)13-11-12-30-32(2,3)26-22-24(34)14-16-28(26)37(30)18-7-9-20-45(39,40)41/h11-17,22-23,36H,6-10,18-21H2,1-5H3/p+1
InChIKeyXUQVUIHBTKTODC-UHFFFAOYSA-O
XLogP6.93
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-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-[5-chloro-2-[3-[5-chloro-3,3-dimethyl-1-(4-pyridin-1-ium-1-yloxysulfonylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58705001
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
4-[(2E)-2-[3-[3,3-dimethyl-5-[methyl(4-sulfobutyl)amino]-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-[methyl(4-sulfobutyl)amino]indol-1-yl]butane-1-sulfonic acid
CID 59098544
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
CID 21364958
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 59100390
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 118731725

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 58700655) is 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CCNOS(=O)(=O)CCCC[N+]1=C(C=CC=C2N(CCCCS(=O)(=O)O)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The InChIKey is XUQVUIHBTKTODC-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43Cl2N3O6S2/c1-6-36-44-46(42,43)21-10-8-19-38-29-17-15-25(35)23-27(29)33(4,5)31(38)13-11-12-30-32(2,3)26-22-24(34)14-16-28(26)37(30)18-7-9-20-45(39,40)41/h11-17,22-23,36H,6-10,18-21H2,1-5H3/p+1.
What are the key properties of 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 713.77 g/mol, XLogP of 6.93, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58700655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).