N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine

C25H42N8S — CID 58801902

About N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine

N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine (PubChem CID 58801902) has the molecular formula C25H42N8S and a molecular weight of 486.73 g/mol. Its IUPAC name is N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine.

Molecular Properties

• Compound Name: N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine
• PubChem CID: 58801902
• Molecular Formula: C25H42N8S
• Molecular Weight: 486.73 g/mol
• Exact Mass: 486.33
• IUPAC Name: N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine
• SMILES: CCCN(CCC)CCCCN(C)Cc1nc(CN(Cc2ncc[nH]2)Cc2nccn2C)cs1
• InChI: InChI=1S/C25H42N8S/c1-5-12-32(13-6-2)15-8-7-14-30(3)20-25-29-22(21-34-25)17-33(18-23-26-9-10-27-23)19-24-28-11-16-31(24)4/h9-11,16,21H,5-8,12-15,17-20H2,1-4H3,(H,26,27)
• InChIKey: CKFUSMBQRFKUOU-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 69.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine?

The IUPAC name of N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine (CID 58801902) is N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine.

What is the SMILES notation for N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine?

The canonical SMILES for N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine is CCCN(CCC)CCCCN(C)Cc1nc(CN(Cc2ncc[nH]2)Cc2nccn2C)cs1.

What is the InChIKey of N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine?

The InChIKey is CKFUSMBQRFKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N8S/c1-5-12-32(13-6-2)15-8-7-14-30(3)20-25-29-22(21-34-25)17-33(18-23-26-9-10-27-23)19-24-28-11-16-31(24)4/h9-11,16,21H,5-8,12-15,17-20H2,1-4H3,(H,26,27).

What are the key properties of N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine?

N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine has a molecular weight of 486.73 g/mol, XLogP of 4.14, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine is sourced from PubChem (CID 58801902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).