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

C41H63N4O12S4+ — CID 59098544

IUPAC4-[(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
SMILESCN(CCCCS(=O)(=O)O)c1ccc2c(c1)C(C)(C)C(C=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(N(C)CCCCS(=O)(=O)O)cc3C1(C)C)=[N+]2CCCCS(=O)(=O)O
InChIInChI=1S/C41H62N4O12S4/c1-40(2)34-30-32(42(5)22-7-11-26-58(46,47)48)18-20-36(34)44(24-9-13-28-60(52,53)54)38(40)16-15-17-39-41(3,4)35-31-33(43(6)23-8-12-27-59(49,50)51)19-21-37(35)45(39)25-10-14-29-61(55,56)57/h15-21,30-31H,7-14,22-29H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,54,55,56,57)/p+1
InChIKeyJUIQMMAOYHKMNZ-UHFFFAOYSA-O
MW932.24 g/mol
LogP5.85
Rot. Bonds24

About 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

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 (PubChem CID 59098544) has the molecular formula C41H63N4O12S4+ and a molecular weight of 932.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID59098544
Molecular FormulaC41H63N4O12S4+
Molecular Weight932.24 g/mol
Exact Mass931.33
IUPAC Name4-[(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
SMILESCN(CCCCS(=O)(=O)O)c1ccc2c(c1)C(C)(C)C(C=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(N(C)CCCCS(=O)(=O)O)cc3C1(C)C)=[N+]2CCCCS(=O)(=O)O
InChIInChI=1S/C41H62N4O12S4/c1-40(2)34-30-32(42(5)22-7-11-26-58(46,47)48)18-20-36(34)44(24-9-13-28-60(52,53)54)38(40)16-15-17-39-41(3,4)35-31-33(43(6)23-8-12-27-59(49,50)51)19-21-37(35)45(39)25-10-14-29-61(55,56)57/h15-21,30-31H,7-14,22-29H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,54,55,56,57)/p+1
InChIKeyJUIQMMAOYHKMNZ-UHFFFAOYSA-O
XLogP5.85
TPSA230.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.24
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-[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
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
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-[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
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
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
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
4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-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 54089016

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCCCS(=O)(=O)O)c1ccc2c(c1)C(C)(C)C(C=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(N(C)CCCCS(=O)(=O)O)cc3C1(C)C)=[N+]2CCCCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is JUIQMMAOYHKMNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H62N4O12S4/c1-40(2)34-30-32(42(5)22-7-11-26-58(46,47)48)18-20-36(34)44(24-9-13-28-60(52,53)54)38(40)16-15-17-39-41(3,4)35-31-33(43(6)23-8-12-27-59(49,50)51)19-21-37(35)45(39)25-10-14-29-61(55,56)57/h15-21,30-31H,7-14,22-29H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,54,55,56,57)/p+1.
What are the key properties of 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?
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 has a molecular weight of 932.24 g/mol, XLogP of 5.85, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59098544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).