2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium

C34H54N7O7S3+ — CID 118088171

About 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium

2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium (PubChem CID 118088171) has the molecular formula C34H54N7O7S3+ and a molecular weight of 769.05 g/mol. Its IUPAC name is 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium.

Molecular Properties

• Compound Name: 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium
• PubChem CID: 118088171
• Molecular Formula: C34H54N7O7S3+
• Molecular Weight: 769.05 g/mol
• Exact Mass: 768.32
• IUPAC Name: 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium
• SMILES: COc1cc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)cc1N(CCOCCOCCN(C)CCCS(=O)(=O)O)CCOCC[N+](C)(C)CCCS
• InChI: InChI=1S/C34H53N7O7S3/c1-27-23-31(32(45-6)24-30(27)37-38-34-29(25-35)28(2)33(26-36)50-34)40(11-16-46-18-14-41(4,5)13-8-21-49)12-17-48-20-19-47-15-10-39(3)9-7-22-51(42,43)44/h23-24H,7-22H2,1-6H3,(H-,42,43,44,49)/p+1/b38-37+
• InChIKey: PNYLOXNOZCSYQE-HEFFKOSUSA-O
• XLogP: 4.99
• TPSA: 170.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.05
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium?

The IUPAC name of 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium (CID 118088171) is 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium.

What is the SMILES notation for 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium?

The canonical SMILES for 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium is COc1cc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)cc1N(CCOCCOCCN(C)CCCS(=O)(=O)O)CCOCC[N+](C)(C)CCCS.

What is the InChIKey of 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium?

The InChIKey is PNYLOXNOZCSYQE-HEFFKOSUSA-O. The full InChI is InChI=1S/C34H53N7O7S3/c1-27-23-31(32(45-6)24-30(27)37-38-34-29(25-35)28(2)33(26-36)50-34)40(11-16-46-18-14-41(4,5)13-8-21-49)12-17-48-20-19-47-15-10-39(3)9-7-22-51(42,43)44/h23-24H,7-22H2,1-6H3,(H-,42,43,44,49)/p+1/b38-37+.

What are the key properties of 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium?

2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium has a molecular weight of 769.05 g/mol, XLogP of 4.99, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[methyl(3-sulfopropyl)amino]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-dimethyl-(3-sulfanylpropyl)azanium is sourced from PubChem (CID 118088171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).