4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride

C57H88ClN13O4 — CID 159198165

About 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride (PubChem CID 159198165) has the molecular formula C57H88ClN13O4 and a molecular weight of 1054.87 g/mol. Its IUPAC name is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride
• PubChem CID: 159198165
• Molecular Formula: C57H88ClN13O4
• Molecular Weight: 1054.87 g/mol
• Exact Mass: 1053.68
• IUPAC Name: 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride
• SMILES: C.C#CCCCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.CCCCCCc1ccc(C(=O)CCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.CCCCCCc1ccc(C(=O)NCCN=[N+]=[N-])cc1.Cl
• InChI: InChI=1S/C26H38N6O.C15H22N4O.C15H23N3O2.CH4.ClH/c1-2-3-4-6-10-21-14-16-22(17-15-21)25(33)13-9-18-32-20-24(30-31-32)12-8-5-7-11-23-19-28-26(27)29-23;1-2-3-4-5-6-13-7-9-14(10-8-13)15(20)17-11-12-18-19-16;1-5-6-7-8-9-10-12-11-18(13(16)17-12)14(19)20-15(2,3)4;;/h14-17,19-20H,2-13,18H2,1H3,(H3,27,28,29);7-10H,2-6,11-12H2,1H3,(H,17,20);1,11H,6-10H2,2-4H3,(H2,16,17);1H4;1H
• InChIKey: VLUCKYZSURJSQY-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 250.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.87
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride?

The IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride (CID 159198165) is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride.

What is the SMILES notation for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride?

The canonical SMILES for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride is C.C#CCCCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.CCCCCCc1ccc(C(=O)CCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.CCCCCCc1ccc(C(=O)NCCN=[N+]=[N-])cc1.Cl.

What is the InChIKey of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride?

The InChIKey is VLUCKYZSURJSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O.C15H22N4O.C15H23N3O2.CH4.ClH/c1-2-3-4-6-10-21-14-16-22(17-15-21)25(33)13-9-18-32-20-24(30-31-32)12-8-5-7-11-23-19-28-26(27)29-23;1-2-3-4-5-6-13-7-9-14(10-8-13)15(20)17-11-12-18-19-16;1-5-6-7-8-9-10-12-11-18(13(16)17-12)14(19)20-15(2,3)4;;/h14-17,19-20H,2-13,18H2,1H3,(H3,27,28,29);7-10H,2-6,11-12H2,1H3,(H,17,20);1,11H,6-10H2,2-4H3,(H2,16,17);1H4;1H.

What are the key properties of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride?

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride has a molecular weight of 1054.87 g/mol, XLogP of 13.22, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 159198165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).