6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C37H49N2O10S2+ — CID 90386416

IUPAC6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCOC)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C37H48N2O10S2/c1-6-38-31-18-16-27(50(42,43)44)25-29(31)36(2,20-23-48-4)33(38)13-9-7-10-14-34-37(3,21-24-49-5)30-26-28(51(45,46)47)17-19-32(30)39(34)22-12-8-11-15-35(40)41/h7,9-10,13-14,16-19,25-26H,6,8,11-12,15,20-24H2,1-5H3,(H2-,40,41,42,43,44,45,46,47)/p+1
InChIKeyIHGPVBDJHORUDV-UHFFFAOYSA-O
MW745.94 g/mol
LogP6.05
Rot. Bonds18

About 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 90386416) has the molecular formula C37H49N2O10S2+ and a molecular weight of 745.94 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
PubChem CID90386416
Molecular FormulaC37H49N2O10S2+
Molecular Weight745.94 g/mol
Exact Mass745.28
IUPAC Name6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCOC)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C37H48N2O10S2/c1-6-38-31-18-16-27(50(42,43)44)25-29(31)36(2,20-23-48-4)33(38)13-9-7-10-14-34-37(3,21-24-49-5)30-26-28(51(45,46)47)17-19-32(30)39(34)22-12-8-11-15-35(40)41/h7,9-10,13-14,16-19,25-26H,6,8,11-12,15,20-24H2,1-5H3,(H2-,40,41,42,43,44,45,46,47)/p+1
InChIKeyIHGPVBDJHORUDV-UHFFFAOYSA-O
XLogP6.05
TPSA170.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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_2', 'substructure': 'N/A'}

Analyze 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123313211
6-[2-[7-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123936746
1-(5-carboxypentyl)-2-[(1E,3E,5E,7E)-7-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methylindol-1-ium-5-sulfonate
CID 90386613
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 90386284
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 172681356
6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 90386306
6-[2-[(E,3E)-3-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 90386595
6-[2-[3-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123702422
6-[2-[(1E,3E,5E,7E)-7-[1-ethyl-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-hydroxy-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 135161628
(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
CID 90396122
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 90386236
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 121393131

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 90386416) is 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCOC)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The InChIKey is IHGPVBDJHORUDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N2O10S2/c1-6-38-31-18-16-27(50(42,43)44)25-29(31)36(2,20-23-48-4)33(38)13-9-7-10-14-34-37(3,21-24-49-5)30-26-28(51(45,46)47)17-19-32(30)39(34)22-12-8-11-15-35(40)41/h7,9-10,13-14,16-19,25-26H,6,8,11-12,15,20-24H2,1-5H3,(H2-,40,41,42,43,44,45,46,47)/p+1.
What are the key properties of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 745.94 g/mol, XLogP of 6.05, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 90386416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).