6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid

C37H49N2O7S+ — CID 139310557

IUPAC6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid
SMILESCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)CCOC)C(C)(C)c2cc(S(=O)(=O)OC)ccc21
InChIInChI=1S/C37H48N2O7S/c1-36(2)30-27-28(47(42,43)46-6)20-21-32(30)39(24-26-45-5)33(36)17-9-7-10-18-34-37(3,22-25-44-4)29-15-12-13-16-31(29)38(34)23-14-8-11-19-35(40)41/h7,9-10,12-13,15-18,20-21,27H,8,11,14,19,22-26H2,1-6H3/p+1
InChIKeyWEJOSDFJOZMSPW-UHFFFAOYSA-O
MW665.87 g/mol
LogP6.50
Rot. Bonds17

About 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid

6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid (PubChem CID 139310557) has the molecular formula C37H49N2O7S+ and a molecular weight of 665.87 g/mol. Its IUPAC name is 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid
PubChem CID139310557
Molecular FormulaC37H49N2O7S+
Molecular Weight665.87 g/mol
Exact Mass665.33
IUPAC Name6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid
SMILESCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)CCOC)C(C)(C)c2cc(S(=O)(=O)OC)ccc21
InChIInChI=1S/C37H48N2O7S/c1-36(2)30-27-28(47(42,43)46-6)20-21-32(30)39(24-26-45-5)33(36)17-9-7-10-18-34-37(3,22-25-44-4)29-15-12-13-16-31(29)38(34)23-14-8-11-19-35(40)41/h7,9-10,12-13,15-18,20-21,27H,8,11,14,19,22-26H2,1-6H3/p+1
InChIKeyWEJOSDFJOZMSPW-UHFFFAOYSA-O
XLogP6.50
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.87
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 123659900
6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 123149162
1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 146775153
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 123503840
1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 149371868
2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 172807603
(2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindole-5-sulfonate
CID 90386499
trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
CID 169424194
1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
CID 149360386
1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate
CID 159038815
(2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 140652377
6-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 90396070

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid (CID 139310557) is 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid is COCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)CCOC)C(C)(C)c2cc(S(=O)(=O)OC)ccc21.
What is the InChIKey of 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid?
The InChIKey is WEJOSDFJOZMSPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N2O7S/c1-36(2)30-27-28(47(42,43)46-6)20-21-32(30)39(24-26-45-5)33(36)17-9-7-10-18-34-37(3,22-25-44-4)29-15-12-13-16-31(29)38(34)23-14-8-11-19-35(40)41/h7,9-10,12-13,15-18,20-21,27H,8,11,14,19,22-26H2,1-6H3/p+1.
What are the key properties of 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid?
6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid has a molecular weight of 665.87 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid is sourced from PubChem (CID 139310557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).