amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium

C32H34ClN6O4+ — CID 143528067

About amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium

amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium (PubChem CID 143528067) has the molecular formula C32H34ClN6O4+ and a molecular weight of 602.12 g/mol. Its IUPAC name is amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium.

Molecular Properties

• Compound Name: amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium
• PubChem CID: 143528067
• Molecular Formula: C32H34ClN6O4+
• Molecular Weight: 602.12 g/mol
• Exact Mass: 601.23
• IUPAC Name: amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium
• SMILES: CCCCc1nc(Cl)c(C(=O)OCCC2OC(=O)c3ccccc32)n1Cc1ccc(-c2ccccc2/C(N)=N/[NH2+]N)cc1
• InChI: InChI=1S/C32H33ClN6O4/c1-2-3-12-27-36-29(33)28(32(41)42-18-17-26-23-9-5-7-11-25(23)31(40)43-26)39(27)19-20-13-15-21(16-14-20)22-8-4-6-10-24(22)30(34)37-38-35/h4-11,13-16,26,38H,2-3,12,17-19,35H2,1H3,(H2,34,37)/p+1
• InChIKey: OBGNSJJSPXZZSC-UHFFFAOYSA-O
• XLogP: 4.11
• TPSA: 151.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.12
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium?

The IUPAC name of amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium (CID 143528067) is amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium.

What is the SMILES notation for amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium?

The canonical SMILES for amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium is CCCCc1nc(Cl)c(C(=O)OCCC2OC(=O)c3ccccc32)n1Cc1ccc(-c2ccccc2/C(N)=N/[NH2+]N)cc1.

What is the InChIKey of amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium?

The InChIKey is OBGNSJJSPXZZSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33ClN6O4/c1-2-3-12-27-36-29(33)28(32(41)42-18-17-26-23-9-5-7-11-25(23)31(40)43-26)39(27)19-20-13-15-21(16-14-20)22-8-4-6-10-24(22)30(34)37-38-35/h4-11,13-16,26,38H,2-3,12,17-19,35H2,1H3,(H2,34,37)/p+1.

What are the key properties of amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium?

amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium has a molecular weight of 602.12 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium is sourced from PubChem (CID 143528067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).