2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C32H40N3O13S3+ — CID 54751128

IUPAC2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCCN(CC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)NCS(=O)(=O)O)c(=O)oc2c1
InChIInChI=1S/C32H39N3O13S3/c1-4-34(5-2)21-9-11-23-27(18-21)48-31(38)24(30(23)37)12-14-28-32(3,15-6-8-29(36)33-20-50(42,43)44)25-19-22(51(45,46)47)10-13-26(25)35(28)16-7-17-49(39,40)41/h9-14,18-19H,4-8,15-17,20H2,1-3H3,(H4,33,36,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyHONHJILXCQUZJK-UHFFFAOYSA-O
MW770.88 g/mol
LogP3.07
Rot. Bonds16

About 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 54751128) has the molecular formula C32H40N3O13S3+ and a molecular weight of 770.88 g/mol. Its IUPAC name is 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
PubChem CID54751128
Molecular FormulaC32H40N3O13S3+
Molecular Weight770.88 g/mol
Exact Mass770.17
IUPAC Name2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCCN(CC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)NCS(=O)(=O)O)c(=O)oc2c1
InChIInChI=1S/C32H39N3O13S3/c1-4-34(5-2)21-9-11-23-27(18-21)48-31(38)24(30(23)37)12-14-28-32(3,15-6-8-29(36)33-20-50(42,43)44)25-19-22(51(45,46)47)10-13-26(25)35(28)16-7-17-49(39,40)41/h9-14,18-19H,4-8,15-17,20H2,1-3H3,(H4,33,36,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyHONHJILXCQUZJK-UHFFFAOYSA-O
XLogP3.07
TPSA248.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 54678144
2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 135925299
1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 123965784
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
2-[(E)-2-anilinoethenyl]-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59238051
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
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
(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
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride
CID 173050449
4-[5-(carboxymethyl)-2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 134513505
5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid
CID 25017915

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 54751128) is 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CCN(CC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)NCS(=O)(=O)O)c(=O)oc2c1.
What is the InChIKey of 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The InChIKey is HONHJILXCQUZJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39N3O13S3/c1-4-34(5-2)21-9-11-23-27(18-21)48-31(38)24(30(23)37)12-14-28-32(3,15-6-8-29(36)33-20-50(42,43)44)25-19-22(51(45,46)47)10-13-26(25)35(28)16-7-17-49(39,40)41/h9-14,18-19H,4-8,15-17,20H2,1-3H3,(H4,33,36,39,40,41,42,43,44,45,46,47)/p+1.
What are the key properties of 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 770.88 g/mol, XLogP of 3.07, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3-methyl-3-[4-oxo-4-(sulfomethylamino)butyl]-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 54751128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).