1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

C39H44N2O6S — CID 3508171

IUPAC1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)oc-2c1
InChIInChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)
InChIKeyYWNYFNQFSHZTFP-UHFFFAOYSA-N
MW668.86 g/mol
LogP7.42
Rot. Bonds12

About 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 3508171) has the molecular formula C39H44N2O6S and a molecular weight of 668.86 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
PubChem CID3508171
Molecular FormulaC39H44N2O6S
Molecular Weight668.86 g/mol
Exact Mass668.29
IUPAC Name1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)oc-2c1
InChIInChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)
InChIKeyYWNYFNQFSHZTFP-UHFFFAOYSA-N
XLogP7.42
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CID 3508171) is 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is CC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)oc-2c1.
What is the InChIKey of 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?
The InChIKey is YWNYFNQFSHZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46).
What are the key properties of 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?
1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 668.86 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-2-[3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 3508171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).