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

C35H47N2O10S2+ — CID 90396070

IUPAC6-[(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
SMILESCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOC)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C35H46N2O10S2/c1-6-36-29-16-14-25(48(40,41)42)23-27(29)34(2,3)31(36)11-10-12-32-35(4,18-20-47-22-21-46-5)28-24-26(49(43,44)45)15-17-30(28)37(32)19-9-7-8-13-33(38)39/h10-12,14-17,23-24H,6-9,13,18-22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45)/p+1
InChIKeyPIUARNUSTCSSLP-UHFFFAOYSA-O
MW719.90 g/mol
LogP5.49
Rot. Bonds17

About 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

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 (PubChem CID 90396070) has the molecular formula C35H47N2O10S2+ and a molecular weight of 719.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID90396070
Molecular FormulaC35H47N2O10S2+
Molecular Weight719.90 g/mol
Exact Mass719.27
IUPAC Name6-[(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
SMILESCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOC)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C35H46N2O10S2/c1-6-36-29-16-14-25(48(40,41)42)23-27(29)34(2,3)31(36)11-10-12-32-35(4,18-20-47-22-21-46-5)28-24-26(49(43,44)45)15-17-30(28)37(32)19-9-7-8-13-33(38)39/h10-12,14-17,23-24H,6-9,13,18-22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45)/p+1
InChIKeyPIUARNUSTCSSLP-UHFFFAOYSA-O
XLogP5.49
TPSA170.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.90
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
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
(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
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
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-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 123507391
6-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 136596894
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
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-[(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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOC)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 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?
The InChIKey is PIUARNUSTCSSLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H46N2O10S2/c1-6-36-29-16-14-25(48(40,41)42)23-27(29)34(2,3)31(36)11-10-12-32-35(4,18-20-47-22-21-46-5)28-24-26(49(43,44)45)15-17-30(28)37(32)19-9-7-8-13-33(38)39/h10-12,14-17,23-24H,6-9,13,18-22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45)/p+1.
What are the key properties of 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?
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 has a molecular weight of 719.90 g/mol, XLogP of 5.49, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90396070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).