bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate

C32H44N8O4S3+2 — CID 90355565

IUPACbis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate
SMILESCCN(CCCOS(=O)(=O)OCCCN(CC)c1ccc(/N=N/c2scc[n+]2C)c(C)c1)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
InChIInChI=1S/C32H44N8O4S3/c1-7-39(27-11-13-29(25(3)23-27)33-35-31-37(5)17-21-45-31)15-9-19-43-47(41,42)44-20-10-16-40(8-2)28-12-14-30(26(4)24-28)34-36-32-38(6)18-22-46-32/h11-14,17-18,21-24H,7-10,15-16,19-20H2,1-6H3/q+2
InChIKeyBWQUHVGZOJTHMX-UHFFFAOYSA-N
MW700.96 g/mol
LogP7.32
Rot. Bonds18

About bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate

bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate (PubChem CID 90355565) has the molecular formula C32H44N8O4S3+2 and a molecular weight of 700.96 g/mol. Its IUPAC name is bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate.

Molecular Properties

Compound Namebis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate
PubChem CID90355565
Molecular FormulaC32H44N8O4S3+2
Molecular Weight700.96 g/mol
Exact Mass700.26
IUPAC Namebis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate
SMILESCCN(CCCOS(=O)(=O)OCCCN(CC)c1ccc(/N=N/c2scc[n+]2C)c(C)c1)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
InChIInChI=1S/C32H44N8O4S3/c1-7-39(27-11-13-29(25(3)23-27)33-35-31-37(5)17-21-45-31)15-9-19-43-47(41,42)44-20-10-16-40(8-2)28-12-14-30(26(4)24-28)34-36-32-38(6)18-22-46-32/h11-14,17-18,21-24H,7-10,15-16,19-20H2,1-6H3/q+2
InChIKeyBWQUHVGZOJTHMX-UHFFFAOYSA-N
XLogP7.32
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate?
The IUPAC name of bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate (CID 90355565) is bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate.
What is the SMILES notation for bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate?
The canonical SMILES for bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate is CCN(CCCOS(=O)(=O)OCCCN(CC)c1ccc(/N=N/c2scc[n+]2C)c(C)c1)c1ccc(/N=N/c2scc[n+]2C)c(C)c1.
What is the InChIKey of bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate?
The InChIKey is BWQUHVGZOJTHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O4S3/c1-7-39(27-11-13-29(25(3)23-27)33-35-31-37(5)17-21-45-31)15-9-19-43-47(41,42)44-20-10-16-40(8-2)28-12-14-30(26(4)24-28)34-36-32-38(6)18-22-46-32/h11-14,17-18,21-24H,7-10,15-16,19-20H2,1-6H3/q+2.
What are the key properties of bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate?
bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate has a molecular weight of 700.96 g/mol, XLogP of 7.32, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propyl] sulfate is sourced from PubChem (CID 90355565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).