potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate

C26H29KN2O5S — CID 161356647

About potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate

potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate (PubChem CID 161356647) has the molecular formula C26H29KN2O5S and a molecular weight of 520.69 g/mol. Its IUPAC name is potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate.

Molecular Properties

• Compound Name: potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate
• PubChem CID: 161356647
• Molecular Formula: C26H29KN2O5S
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.14
• IUPAC Name: potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate
• SMILES: CC1(C)C(=CC=C/C=N/c2ccccc2)N(CCCCCC(=O)[O-])c2ccc(SOOO)cc21.[K+]
• InChI: InChI=1S/C26H30N2O5S.K/c1-26(2)22-19-21(34-33-32-31)15-16-23(22)28(18-10-4-7-14-25(29)30)24(26)13-8-9-17-27-20-11-5-3-6-12-20;/h3,5-6,8-9,11-13,15-17,19,31H,4,7,10,14,18H2,1-2H3,(H,29,30);/q;+1/p-1/b9-8?,24-13?,27-17+
• InChIKey: RRJYRYAMXVVENH-MXRJKMFKSA-M
• XLogP: 2.37
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate?

The IUPAC name of potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate (CID 161356647) is potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate.

What is the SMILES notation for potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate?

The canonical SMILES for potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate is CC1(C)C(=CC=C/C=N/c2ccccc2)N(CCCCCC(=O)[O-])c2ccc(SOOO)cc21.[K+].

What is the InChIKey of potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate?

The InChIKey is RRJYRYAMXVVENH-MXRJKMFKSA-M. The full InChI is InChI=1S/C26H30N2O5S.K/c1-26(2)22-19-21(34-33-32-31)15-16-23(22)28(18-10-4-7-14-25(29)30)24(26)13-8-9-17-27-20-11-5-3-6-12-20;/h3,5-6,8-9,11-13,15-17,19,31H,4,7,10,14,18H2,1-2H3,(H,29,30);/q;+1/p-1/b9-8?,24-13?,27-17+;.

What are the key properties of potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate?

potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate has a molecular weight of 520.69 g/mol, XLogP of 2.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate is sourced from PubChem (CID 161356647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).