6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

C42H63N4O15S4+ — CID 122625956

IUPAC6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)C(C)(CCCS(=O)(=O)O)C(/C=C/C=C1/N(CCOC)c3ccc(S(=O)(=O)NCCOC)cc3C1(C)CCCS(=O)(=O)O)=[N+]2CCCCCC(=O)O
InChIInChI=1S/C42H62N4O15S4/c1-41(19-10-28-62(49,50)51)34-30-32(64(55,56)43-21-25-59-3)15-17-36(34)45(23-8-6-7-14-40(47)48)38(41)12-9-13-39-42(2,20-11-29-63(52,53)54)35-31-33(65(57,58)44-22-26-60-4)16-18-37(35)46(39)24-27-61-5/h9,12-13,15-18,30-31,43-44H,6-8,10-11,14,19-29H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p+1
InChIKeyUJHPWZLMENTYSN-UHFFFAOYSA-O
MW992.25 g/mol
LogP3.74
Rot. Bonds29

About 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 122625956) has the molecular formula C42H63N4O15S4+ and a molecular weight of 992.25 g/mol. Its IUPAC name is 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID122625956
Molecular FormulaC42H63N4O15S4+
Molecular Weight992.25 g/mol
Exact Mass991.32
IUPAC Name6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)C(C)(CCCS(=O)(=O)O)C(/C=C/C=C1/N(CCOC)c3ccc(S(=O)(=O)NCCOC)cc3C1(C)CCCS(=O)(=O)O)=[N+]2CCCCCC(=O)O
InChIInChI=1S/C42H62N4O15S4/c1-41(19-10-28-62(49,50)51)34-30-32(64(55,56)43-21-25-59-3)15-17-36(34)45(23-8-6-7-14-40(47)48)38(41)12-9-13-39-42(2,20-11-29-63(52,53)54)35-31-33(65(57,58)44-22-26-60-4)16-18-37(35)46(39)24-27-61-5/h9,12-13,15-18,30-31,43-44H,6-8,10-11,14,19-29H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p+1
InChIKeyUJHPWZLMENTYSN-UHFFFAOYSA-O
XLogP3.74
TPSA272.32 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.25
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

Analyze 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123717562
trisodium;6-[2-[3-[1-(2-methoxyethyl)-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 131741085
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-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123607735
6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123417795
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-[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
3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate
CID 139310562
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate
CID 140616163
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 118876356
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 90386301
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (CID 122625956) is 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is COCCNS(=O)(=O)c1ccc2c(c1)C(C)(CCCS(=O)(=O)O)C(/C=C/C=C1/N(CCOC)c3ccc(S(=O)(=O)NCCOC)cc3C1(C)CCCS(=O)(=O)O)=[N+]2CCCCCC(=O)O.
What is the InChIKey of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is UJHPWZLMENTYSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H62N4O15S4/c1-41(19-10-28-62(49,50)51)34-30-32(64(55,56)43-21-25-59-3)15-17-36(34)45(23-8-6-7-14-40(47)48)38(41)12-9-13-39-42(2,20-11-29-63(52,53)54)35-31-33(65(57,58)44-22-26-60-4)16-18-37(35)46(39)24-27-61-5/h9,12-13,15-18,30-31,43-44H,6-8,10-11,14,19-29H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p+1.
What are the key properties of 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?
6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 992.25 g/mol, XLogP of 3.74, 29 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 122625956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).