6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid

C39H53NO13S3 — CID 121427215

IUPAC6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid
SMILESC=C(/C=C/C=C/C=C1/N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCOCCOC)C(C)(CCCS(=O)(=O)O)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C39H53NO13S3/c1-29-16-17-31(55(46,47)48)27-33(29)38(3,20-12-26-54(43,44)45)30(2)13-8-6-9-14-36-39(4,21-23-53-25-24-52-5)34-28-32(56(49,50)51)18-19-35(34)40(36)22-11-7-10-15-37(41)42/h6,8-9,13-14,16-19,27-28H,2,7,10-12,15,20-26H2,1,3-5H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b9-6+,13-8+,36-14+
InChIKeyHOHIHIHVWWLQPN-KWXNMUTQSA-N
MW840.05 g/mol
LogP6.44
Rot. Bonds23

About 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 121427215) has the molecular formula C39H53NO13S3 and a molecular weight of 840.05 g/mol. Its IUPAC name is 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid
PubChem CID121427215
Molecular FormulaC39H53NO13S3
Molecular Weight840.05 g/mol
Exact Mass839.27
IUPAC Name6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid
SMILESC=C(/C=C/C=C/C=C1/N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCOCCOC)C(C)(CCCS(=O)(=O)O)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C39H53NO13S3/c1-29-16-17-31(55(46,47)48)27-33(29)38(3,20-12-26-54(43,44)45)30(2)13-8-6-9-14-36-39(4,21-23-53-25-24-52-5)34-28-32(56(49,50)51)18-19-35(34)40(36)22-11-7-10-15-37(41)42/h6,8-9,13-14,16-19,27-28H,2,7,10-12,15,20-26H2,1,3-5H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b9-6+,13-8+,36-14+
InChIKeyHOHIHIHVWWLQPN-KWXNMUTQSA-N
XLogP6.44
TPSA222.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.05
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-ethyl-3-(2-methoxyethyl)-3-methyl-2-[(E)-5-methyl-4-methylidene-5-(2-methyl-5-sulfophenyl)-8-sulfooct-2-enylidene]indole-5-sulfonic acid
CID 90397155
(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 90397159
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-[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-[2-[5-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 76532001
6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123952892
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
9-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(1E,3E,5E,7E)-7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4-methyl-6-sulfo-1H-naphthalen-2-yl]nonanoic acid
CID 163473089
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
trisodium;6-[2-[3-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 131732059
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
(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

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid (CID 121427215) is 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid is C=C(/C=C/C=C/C=C1/N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCOCCOC)C(C)(CCCS(=O)(=O)O)c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid?
The InChIKey is HOHIHIHVWWLQPN-KWXNMUTQSA-N. The full InChI is InChI=1S/C39H53NO13S3/c1-29-16-17-31(55(46,47)48)27-33(29)38(3,20-12-26-54(43,44)45)30(2)13-8-6-9-14-36-39(4,21-23-53-25-24-52-5)34-28-32(56(49,50)51)18-19-35(34)40(36)22-11-7-10-15-37(41)42/h6,8-9,13-14,16-19,27-28H,2,7,10-12,15,20-26H2,1,3-5H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b9-6+,13-8+,36-14+.
What are the key properties of 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid?
6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 840.05 g/mol, XLogP of 6.44, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 121427215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).