2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate

C33H53N7O4 — CID 11512812

About 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate

2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (PubChem CID 11512812) has the molecular formula C33H53N7O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
• PubChem CID: 11512812
• Molecular Formula: C33H53N7O4
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.42
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
• SMILES: CCCN(CCC)CCCCN(CC(=O)OCCOCCO)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
• InChI: InChI=1S/C33H53N7O4/c1-4-15-38(16-5-2)17-6-7-18-39(28-33(42)44-23-22-43-21-20-41)24-29-8-10-30(11-9-29)25-40(26-31-34-12-13-35-31)27-32-36-14-19-37(32)3/h8-14,19,41H,4-7,15-18,20-28H2,1-3H3,(H,34,35)
• InChIKey: XIEZOYPQNBDFNE-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (CID 11512812) is 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.

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

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate is CCCN(CCC)CCCCN(CC(=O)OCCOCCO)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.

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

The InChIKey is XIEZOYPQNBDFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N7O4/c1-4-15-38(16-5-2)17-6-7-18-39(28-33(42)44-23-22-43-21-20-41)24-29-8-10-30(11-9-29)25-40(26-31-34-12-13-35-31)27-32-36-14-19-37(32)3/h8-14,19,41H,4-7,15-18,20-28H2,1-3H3,(H,34,35).

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

2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate has a molecular weight of 611.83 g/mol, XLogP of 3.60, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 11512812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).