3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate

C36H57N7O4 — CID 11505625

About 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate

3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 11505625) has the molecular formula C36H57N7O4 and a molecular weight of 651.90 g/mol. Its IUPAC name is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 11505625
• Molecular Formula: C36H57N7O4
• Molecular Weight: 651.90 g/mol
• Exact Mass: 651.45
• IUPAC Name: 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
• SMILES: CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)C(C)(C)C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
• InChI: InChI=1S/C36H57N7O4/c1-7-19-41(20-8-2)21-9-10-22-42(23-15-34(44)46-29-47-35(45)36(3,4)5)25-30-11-13-31(14-12-30)26-43(27-32-37-16-17-38-32)28-33-39-18-24-40(33)6/h11-14,16-18,24H,7-10,15,19-23,25-29H2,1-6H3,(H,37,38)
• InChIKey: XNJYGMGEMZYYFK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.90
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate (CID 11505625) is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate is CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)C(C)(C)C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.

What is the InChIKey of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is XNJYGMGEMZYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N7O4/c1-7-19-41(20-8-2)21-9-10-22-42(23-15-34(44)46-29-47-35(45)36(3,4)5)25-30-11-13-31(14-12-30)26-43(27-32-37-16-17-38-32)28-33-39-18-24-40(33)6/h11-14,16-18,24H,7-10,15,19-23,25-29H2,1-6H3,(H,37,38).

What are the key properties of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate?

3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 651.90 g/mol, XLogP of 5.53, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11505625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).