[4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate

C26H30ClN7O5 — CID 143266571

About [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate

[4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate (PubChem CID 143266571) has the molecular formula C26H30ClN7O5 and a molecular weight of 556.02 g/mol. Its IUPAC name is [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate.

Molecular Properties

• Compound Name: [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate
• PubChem CID: 143266571
• Molecular Formula: C26H30ClN7O5
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.20
• IUPAC Name: [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate
• SMILES: CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)CCCO[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H30ClN7O5/c1-2-3-9-23-30-25(27)22(17-35)32(23)16-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26(28)31-33(29)24(36)10-6-15-39-34(37)38/h4-5,7-8,11-14,17H,2-3,6,9-10,15-16,29H2,1H3,(H2,28,31)
• InChIKey: RQRCNEZEMGIRIC-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 171.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate?

The IUPAC name of [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate (CID 143266571) is [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate.

What is the SMILES notation for [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate?

The canonical SMILES for [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)CCCO[N+](=O)[O-])cc1.

What is the InChIKey of [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate?

The InChIKey is RQRCNEZEMGIRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O5/c1-2-3-9-23-30-25(27)22(17-35)32(23)16-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26(28)31-33(29)24(36)10-6-15-39-34(37)38/h4-5,7-8,11-14,17H,2-3,6,9-10,15-16,29H2,1H3,(H2,28,31).

What are the key properties of [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate?

[4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate has a molecular weight of 556.02 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate is sourced from PubChem (CID 143266571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).