(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid

C29H37NO3S — CID 122536716

IUPAC(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
SMILESC=C(/C=C/C=C1/N(CCCC)c2ccc(S(=O)(=O)O)cc2C1(C)C)C(C)(C)c1ccccc1C
InChIInChI=1S/C29H37NO3S/c1-8-9-19-30-26-18-17-23(34(31,32)33)20-25(26)29(6,7)27(30)16-12-14-22(3)28(4,5)24-15-11-10-13-21(24)2/h10-18,20H,3,8-9,19H2,1-2,4-7H3,(H,31,32,33)/b14-12+,27-16+
InChIKeyRBWCGRWVFPQRPZ-ATOXWBSZSA-N
MW479.69 g/mol
LogP7.11
Rot. Bonds8

About (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid

(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid (PubChem CID 122536716) has the molecular formula C29H37NO3S and a molecular weight of 479.69 g/mol. Its IUPAC name is (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
PubChem CID122536716
Molecular FormulaC29H37NO3S
Molecular Weight479.69 g/mol
Exact Mass479.25
IUPAC Name(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
SMILESC=C(/C=C/C=C1/N(CCCC)c2ccc(S(=O)(=O)O)cc2C1(C)C)C(C)(C)c1ccccc1C
InChIInChI=1S/C29H37NO3S/c1-8-9-19-30-26-18-17-23(34(31,32)33)20-25(26)29(6,7)27(30)16-12-14-22(3)28(4,5)24-15-11-10-13-21(24)2/h10-18,20H,3,8-9,19H2,1-2,4-7H3,(H,31,32,33)/b14-12+,27-16+
InChIKeyRBWCGRWVFPQRPZ-ATOXWBSZSA-N
XLogP7.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1E,2Z,4E)-1-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)octa-2,4-dien-3-yl]phenyl]propanoic acid
CID 122536790
(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole
CID 122536647
3-[(2E)-3,3-dimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-3-pyridin-4-ylocta-2,4-dienylidene]-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 122536751
3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium
CID 118731716
(2E)-5-bromo-2-[(2E,4E,6E)-9-(5-bromo-2-methylphenyl)-9-methyl-8-methylidenedeca-2,4,6-trienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122536750
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
(2E)-1-ethyl-3-(2-methoxyethyl)-3-methyl-2-[(E)-5-methyl-4-methylidene-5-(2-methyl-5-sulfophenyl)-8-sulfooct-2-enylidene]indole-5-sulfonic acid
CID 90397155
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
[(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel
CID 177339151
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 122536701
(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 90397159

Frequently Asked Questions

What is the IUPAC name of (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid?
The IUPAC name of (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid (CID 122536716) is (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid.
What is the SMILES notation for (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid?
The canonical SMILES for (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid is C=C(/C=C/C=C1/N(CCCC)c2ccc(S(=O)(=O)O)cc2C1(C)C)C(C)(C)c1ccccc1C.
What is the InChIKey of (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid?
The InChIKey is RBWCGRWVFPQRPZ-ATOXWBSZSA-N. The full InChI is InChI=1S/C29H37NO3S/c1-8-9-19-30-26-18-17-23(34(31,32)33)20-25(26)29(6,7)27(30)16-12-14-22(3)28(4,5)24-15-11-10-13-21(24)2/h10-18,20H,3,8-9,19H2,1-2,4-7H3,(H,31,32,33)/b14-12+,27-16+.
What are the key properties of (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid?
(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid has a molecular weight of 479.69 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid is sourced from PubChem (CID 122536716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).