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

C40H47NO8S2 — CID 122536790

IUPAC3-[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
SMILESC=C(/C=C/C(=C/C=C1/N(CCCC)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccc(CCC(=O)O)cc1)C(C)(C)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C40H47NO8S2/c1-8-9-24-41-36-21-20-33(51(47,48)49)26-35(36)40(6,7)37(41)22-18-30(31-16-12-29(13-17-31)14-23-38(42)43)15-11-28(3)39(4,5)34-25-32(50(44,45)46)19-10-27(34)2/h10-13,15-22,25-26H,3,8-9,14,23-24H2,1-2,4-7H3,(H,42,43)(H,44,45,46)(H,47,48,49)/b15-11+,30-18-,37-22+
InChIKeyORDLTALJHVIRRZ-VHMKXFNZSA-N
MW733.95 g/mol
LogP8.46
Rot. Bonds14

About 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

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 (PubChem CID 122536790) has the molecular formula C40H47NO8S2 and a molecular weight of 733.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID122536790
Molecular FormulaC40H47NO8S2
Molecular Weight733.95 g/mol
Exact Mass733.27
IUPAC Name3-[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
SMILESC=C(/C=C/C(=C/C=C1/N(CCCC)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccc(CCC(=O)O)cc1)C(C)(C)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C40H47NO8S2/c1-8-9-24-41-36-21-20-33(51(47,48)49)26-35(36)40(6,7)37(41)22-18-30(31-16-12-29(13-17-31)14-23-38(42)43)15-11-28(3)39(4,5)34-25-32(50(44,45)46)19-10-27(34)2/h10-13,15-22,25-26H,3,8-9,14,23-24H2,1-2,4-7H3,(H,42,43)(H,44,45,46)(H,47,48,49)/b15-11+,30-18-,37-22+
InChIKeyORDLTALJHVIRRZ-VHMKXFNZSA-N
XLogP8.46
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.95
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
CID 122536716
3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 123241329
3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 176945605
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
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
(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole
CID 122536647
(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)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
(2Z)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[4-[4-(2-methylprop-2-enoyloxy)butanoyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 160596077
(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 171470529
6-[(2E)-2-[[3-[(Z)-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57322122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C/C(=C/C=C1/N(CCCC)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccc(CCC(=O)O)cc1)C(C)(C)c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 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?
The InChIKey is ORDLTALJHVIRRZ-VHMKXFNZSA-N. The full InChI is InChI=1S/C40H47NO8S2/c1-8-9-24-41-36-21-20-33(51(47,48)49)26-35(36)40(6,7)37(41)22-18-30(31-16-12-29(13-17-31)14-23-38(42)43)15-11-28(3)39(4,5)34-25-32(50(44,45)46)19-10-27(34)2/h10-13,15-22,25-26H,3,8-9,14,23-24H2,1-2,4-7H3,(H,42,43)(H,44,45,46)(H,47,48,49)/b15-11+,30-18-,37-22+.
What are the key properties of 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?
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 has a molecular weight of 733.95 g/mol, XLogP of 8.46, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122536790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).