methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate

C31H49N7O2 — CID 67103541

About methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate

methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate (PubChem CID 67103541) has the molecular formula C31H49N7O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
• PubChem CID: 67103541
• Molecular Formula: C31H49N7O2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.39
• IUPAC Name: methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
• SMILES: CCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(Cc2nccn2C)Cc2nccn2C)cc1
• InChI: InChI=1S/C31H49N7O2/c1-6-16-36(17-7-2)18-8-9-19-37(26-31(39)40-5)22-27-10-12-28(13-11-27)23-38(24-29-32-14-20-34(29)3)25-30-33-15-21-35(30)4/h10-15,20-21H,6-9,16-19,22-26H2,1-5H3
• InChIKey: JXZNHXZLDRSDKV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 71.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate (CID 67103541) is methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate is CCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(Cc2nccn2C)Cc2nccn2C)cc1.

What is the InChIKey of methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?

The InChIKey is JXZNHXZLDRSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O2/c1-6-16-36(17-7-2)18-8-9-19-37(26-31(39)40-5)22-27-10-12-28(13-11-27)23-38(24-29-32-14-20-34(29)3)25-30-33-15-21-35(30)4/h10-15,20-21H,6-9,16-19,22-26H2,1-5H3.

What are the key properties of methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?

methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate has a molecular weight of 551.78 g/mol, XLogP of 4.23, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate is sourced from PubChem (CID 67103541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).