2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

C36H46N2O6S — CID 87965957

IUPAC2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
SMILESCC[N+](CC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)oc-2c1
InChIInChI=1S/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)
InChIKeyZMSXTBKPLVKZPZ-UHFFFAOYSA-N
MW634.84 g/mol
LogP6.74
Rot. Bonds11

About 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (PubChem CID 87965957) has the molecular formula C36H46N2O6S and a molecular weight of 634.84 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
PubChem CID87965957
Molecular FormulaC36H46N2O6S
Molecular Weight634.84 g/mol
Exact Mass634.31
IUPAC Name2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
SMILESCC[N+](CC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)oc-2c1
InChIInChI=1S/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)
InChIKeyZMSXTBKPLVKZPZ-UHFFFAOYSA-N
XLogP6.74
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 56.74
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 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
The IUPAC name of 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (CID 87965957) is 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is CC[N+](CC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)oc-2c1.
What is the InChIKey of 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
The InChIKey is ZMSXTBKPLVKZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43).
What are the key properties of 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate has a molecular weight of 634.84 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 87965957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).