(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

C31H41NO10S3 — CID 90397155

IUPAC(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
SMILESC=C(/C=C/C=C1/N(CC)c2ccc(S(=O)(=O)O)cc2C1(C)CCOC)C(C)(CCCS(=O)(=O)O)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C31H41NO10S3/c1-7-32-28-15-14-25(45(39,40)41)21-27(28)31(5,17-18-42-6)29(32)11-8-10-23(3)30(4,16-9-19-43(33,34)35)26-20-24(44(36,37)38)13-12-22(26)2/h8,10-15,20-21H,3,7,9,16-19H2,1-2,4-6H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b10-8+,29-11+
InChIKeyOMUHWQQKANSATJ-BOGJHBCMSA-N
MW683.87 g/mol
LogP5.24
Rot. Bonds14

About (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

(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 (PubChem CID 90397155) has the molecular formula C31H41NO10S3 and a molecular weight of 683.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90397155
Molecular FormulaC31H41NO10S3
Molecular Weight683.87 g/mol
Exact Mass683.19
IUPAC Name(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
SMILESC=C(/C=C/C=C1/N(CC)c2ccc(S(=O)(=O)O)cc2C1(C)CCOC)C(C)(CCCS(=O)(=O)O)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C31H41NO10S3/c1-7-32-28-15-14-25(45(39,40)41)21-27(28)31(5,17-18-42-6)29(32)11-8-10-23(3)30(4,16-9-19-43(33,34)35)26-20-24(44(36,37)38)13-12-22(26)2/h8,10-15,20-21H,3,7,9,16-19H2,1-2,4-6H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b10-8+,29-11+
InChIKeyOMUHWQQKANSATJ-BOGJHBCMSA-N
XLogP5.24
TPSA175.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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-[(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
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-[(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)-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)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 88564648
(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 90396059
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
2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 123360624
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C/C=C1/N(CC)c2ccc(S(=O)(=O)O)cc2C1(C)CCOC)C(C)(CCCS(=O)(=O)O)c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of (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?
The InChIKey is OMUHWQQKANSATJ-BOGJHBCMSA-N. The full InChI is InChI=1S/C31H41NO10S3/c1-7-32-28-15-14-25(45(39,40)41)21-27(28)31(5,17-18-42-6)29(32)11-8-10-23(3)30(4,16-9-19-43(33,34)35)26-20-24(44(36,37)38)13-12-22(26)2/h8,10-15,20-21H,3,7,9,16-19H2,1-2,4-6H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b10-8+,29-11+.
What are the key properties of (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?
(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 has a molecular weight of 683.87 g/mol, XLogP of 5.24, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90397155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).