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

C38H48N3O6S2+ — CID 122536751

IUPAC3-[(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
SMILESC=C(/C=C/C(=C/C=C1/N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccncc1)C(C)(C)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C38H47N3O6S2/c1-27-11-15-31(48(42,43)44)25-33(27)37(3,4)28(2)12-13-29(30-19-21-39-22-20-30)14-18-36-38(5,6)34-26-32(49(45,46)47)16-17-35(34)40(36)23-10-24-41(7,8)9/h11-22,25-26H,2,10,23-24H2,1,3-9H3,(H-,42,43,44,45,46,47)/p+1/b13-12+,29-14-,36-18+
InChIKeyUOFWHAMHQALQNH-GBRUDTKXSA-O
MW706.95 g/mol
LogP7.14
Rot. Bonds12

About 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

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 (PubChem CID 122536751) has the molecular formula C38H48N3O6S2+ and a molecular weight of 706.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID122536751
Molecular FormulaC38H48N3O6S2+
Molecular Weight706.95 g/mol
Exact Mass706.30
IUPAC Name3-[(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
SMILESC=C(/C=C/C(=C/C=C1/N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccncc1)C(C)(C)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C38H47N3O6S2/c1-27-11-15-31(48(42,43)44)25-33(27)37(3,4)28(2)12-13-29(30-19-21-39-22-20-30)14-18-36-38(5,6)34-26-32(49(45,46)47)16-17-35(34)40(36)23-10-24-41(7,8)9/h11-22,25-26H,2,10,23-24H2,1,3-9H3,(H-,42,43,44,45,46,47)/p+1/b13-12+,29-14-,36-18+
InChIKeyUOFWHAMHQALQNH-GBRUDTKXSA-O
XLogP7.14
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.95
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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
3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 122534741
(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-[(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
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-[(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)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole
CID 122536687
(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
(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
2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90752247
(2E)-3,3-dimethyl-2-[(E,4Z)-4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 25255026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C/C(=C/C=C1/N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccncc1)C(C)(C)c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 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?
The InChIKey is UOFWHAMHQALQNH-GBRUDTKXSA-O. The full InChI is InChI=1S/C38H47N3O6S2/c1-27-11-15-31(48(42,43)44)25-33(27)37(3,4)28(2)12-13-29(30-19-21-39-22-20-30)14-18-36-38(5,6)34-26-32(49(45,46)47)16-17-35(34)40(36)23-10-24-41(7,8)9/h11-22,25-26H,2,10,23-24H2,1,3-9H3,(H-,42,43,44,45,46,47)/p+1/b13-12+,29-14-,36-18+.
What are the key properties of 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?
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 has a molecular weight of 706.95 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122536751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).