1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C36H43N2O7S+ — CID 149367491

IUPAC1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESC=CCC[N+]1=C(C=CC=CC=C2N(CCC3OCCO3)c3ccc(C(=O)OC)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C36H42N2O7S/c1-7-8-19-37-30-17-15-26(46(40,41)42)24-28(30)36(4,5)31(37)12-10-9-11-13-32-35(2,3)27-23-25(34(39)43-6)14-16-29(27)38(32)20-18-33-44-21-22-45-33/h7,9-17,23-24,33H,1,8,18-22H2,2-6H3/p+1
InChIKeyHDHXTZJWYMNKGJ-UHFFFAOYSA-O
MW647.81 g/mol
LogP6.23
Rot. Bonds11

About 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 149367491) has the molecular formula C36H43N2O7S+ and a molecular weight of 647.81 g/mol. Its IUPAC name is 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
PubChem CID149367491
Molecular FormulaC36H43N2O7S+
Molecular Weight647.81 g/mol
Exact Mass647.28
IUPAC Name1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESC=CCC[N+]1=C(C=CC=CC=C2N(CCC3OCCO3)c3ccc(C(=O)OC)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C36H42N2O7S/c1-7-8-19-37-30-17-15-26(46(40,41)42)24-28(30)36(4,5)31(37)12-10-9-11-13-32-35(2,3)27-23-25(34(39)43-6)14-16-29(27)38(32)20-18-33-44-21-22-45-33/h7,9-17,23-24,33H,1,8,18-22H2,2-6H3/p+1
InChIKeyHDHXTZJWYMNKGJ-UHFFFAOYSA-O
XLogP6.23
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.81
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid with MolForge

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Related Compounds

(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 87871108
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
(2E)-1-(3-acetylsulfanylpropyl)-2-[(2E,4E)-5-[1-(3-acetylsulfanylpropyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 10147246
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 4188040
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
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
2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173381676
2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid
CID 75112413
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 135797802
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

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
The IUPAC name of 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 149367491) is 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.
What is the SMILES notation for 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
The canonical SMILES for 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is C=CCC[N+]1=C(C=CC=CC=C2N(CCC3OCCO3)c3ccc(C(=O)OC)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
The InChIKey is HDHXTZJWYMNKGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42N2O7S/c1-7-8-19-37-30-17-15-26(46(40,41)42)24-28(30)36(4,5)31(37)12-10-9-11-13-32-35(2,3)27-23-25(34(39)43-6)14-16-29(27)38(32)20-18-33-44-21-22-45-33/h7,9-17,23-24,33H,1,8,18-22H2,2-6H3/p+1.
What are the key properties of 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 647.81 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 149367491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).