2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid

C29H45N7O2 — CID 11497341

About 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid

2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid (PubChem CID 11497341) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid
• PubChem CID: 11497341
• Molecular Formula: C29H45N7O2
• Molecular Weight: 523.73 g/mol
• Exact Mass: 523.36
• IUPAC Name: 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid
• SMILES: CCCN(CCC)CCCCN(C)C(C(=O)O)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
• InChI: InChI=1S/C29H45N7O2/c1-5-16-35(17-6-2)19-8-7-18-34(4)28(29(37)38)25-11-9-24(10-12-25)21-36(22-26-30-13-14-31-26)23-27-32-15-20-33(27)3/h9-15,20,28H,5-8,16-19,21-23H2,1-4H3,(H,30,31)(H,37,38)
• InChIKey: KHNSWVFCNGWZSJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid (CID 11497341) is 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid is CCCN(CCC)CCCCN(C)C(C(=O)O)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.

What is the InChIKey of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid?

The InChIKey is KHNSWVFCNGWZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O2/c1-5-16-35(17-6-2)19-8-7-18-34(4)28(29(37)38)25-11-9-24(10-12-25)21-36(22-26-30-13-14-31-26)23-27-32-15-20-33(27)3/h9-15,20,28H,5-8,16-19,21-23H2,1-4H3,(H,30,31)(H,37,38).

What are the key properties of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid?

2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid has a molecular weight of 523.73 g/mol, XLogP of 4.31, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 11497341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).