N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide

C29H49N11 — CID 143099731

About N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide

N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide (PubChem CID 143099731) has the molecular formula C29H49N11 and a molecular weight of 551.79 g/mol. Its IUPAC name is N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide
• PubChem CID: 143099731
• Molecular Formula: C29H49N11
• Molecular Weight: 551.79 g/mol
• Exact Mass: 551.42
• IUPAC Name: N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide
• SMILES: CCCN(CCC)CCCCN(C/C(=N/N)NN)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
• InChI: InChI=1S/C29H49N11/c1-4-15-38(16-5-2)17-6-7-18-39(23-28(35-30)36-31)20-25-8-10-26(11-9-25)21-40(22-27-32-12-13-33-27)24-29-34-14-19-37(29)3/h8-14,19H,4-7,15-18,20-24,30-31H2,1-3H3,(H,32,33)(H,35,36)
• InChIKey: CXEUCGQUJNYRDU-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 132.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.79
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide?

The IUPAC name of N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide (CID 143099731) is N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide.

What is the SMILES notation for N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide?

The canonical SMILES for N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide is CCCN(CCC)CCCCN(C/C(=N/N)NN)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.

What is the InChIKey of N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide?

The InChIKey is CXEUCGQUJNYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N11/c1-4-15-38(16-5-2)17-6-7-18-39(23-28(35-30)36-31)20-25-8-10-26(11-9-25)21-40(22-27-32-12-13-33-27)24-29-34-14-19-37(29)3/h8-14,19H,4-7,15-18,20-24,30-31H2,1-3H3,(H,32,33)(H,35,36).

What are the key properties of N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide?

N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide has a molecular weight of 551.79 g/mol, XLogP of 2.79, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide is sourced from PubChem (CID 143099731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).