N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine

C32H45N7 — CID 11950442

About N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine

N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine (PubChem CID 11950442) has the molecular formula C32H45N7 and a molecular weight of 527.76 g/mol. Its IUPAC name is N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine
• PubChem CID: 11950442
• Molecular Formula: C32H45N7
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.37
• IUPAC Name: N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine
• SMILES: CCCN(CCC)Cc1ccc(CN(C)Cc2ccc(CN(Cc3ncc[nH]3)Cc3nccn3C)cc2)cc1
• InChI: InChI=1S/C32H45N7/c1-5-18-38(19-6-2)23-29-11-7-27(8-12-29)21-36(3)22-28-9-13-30(14-10-28)24-39(25-31-33-15-16-34-31)26-32-35-17-20-37(32)4/h7-17,20H,5-6,18-19,21-26H2,1-4H3,(H,33,34)
• InChIKey: MPMDUKWDOZSJGU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 56.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine?

The IUPAC name of N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine (CID 11950442) is N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine.

What is the SMILES notation for N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine?

The canonical SMILES for N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine is CCCN(CCC)Cc1ccc(CN(C)Cc2ccc(CN(Cc3ncc[nH]3)Cc3nccn3C)cc2)cc1.

What is the InChIKey of N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine?

The InChIKey is MPMDUKWDOZSJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7/c1-5-18-38(19-6-2)23-29-11-7-27(8-12-29)21-36(3)22-28-9-13-30(14-10-28)24-39(25-31-33-15-16-34-31)26-32-35-17-20-37(32)4/h7-17,20H,5-6,18-19,21-26H2,1-4H3,(H,33,34).

What are the key properties of N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine?

N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine has a molecular weight of 527.76 g/mol, XLogP of 5.60, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 11950442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).