2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride

C37H63ClN14O4 — CID 158971978

IUPAC2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride
SMILESC#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.CCCCCCNC(=O)CN=[N+]=[N-].CCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C16H27N7O.C13H19N3O2.C8H16N4O.ClH/c1-2-3-4-5-9-18-15(24)12-23-11-14(21-22-23)8-6-7-13-10-19-16(17)20-13;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;1-2-3-4-5-6-10-8(13)7-11-12-9;/h10-11H,2-9,12H2,1H3,(H,18,24)(H3,17,19,20);1,9H,6-8H2,2-4H3,(H2,14,15);2-7H2,1H3,(H,10,13);1H
InChIKeyDVQDVVPJYGYQFN-UHFFFAOYSA-N
MW803.46 g/mol
LogP6.07
Rot. Bonds21

About 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride

2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride (PubChem CID 158971978) has the molecular formula C37H63ClN14O4 and a molecular weight of 803.46 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride
PubChem CID158971978
Molecular FormulaC37H63ClN14O4
Molecular Weight803.46 g/mol
Exact Mass802.48
IUPAC Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride
SMILESC#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.CCCCCCNC(=O)CN=[N+]=[N-].CCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C16H27N7O.C13H19N3O2.C8H16N4O.ClH/c1-2-3-4-5-9-18-15(24)12-23-11-14(21-22-23)8-6-7-13-10-19-16(17)20-13;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;1-2-3-4-5-6-10-8(13)7-11-12-9;/h10-11H,2-9,12H2,1H3,(H,18,24)(H3,17,19,20);1,9H,6-8H2,2-4H3,(H2,14,15);2-7H2,1H3,(H,10,13);1H
InChIKeyDVQDVVPJYGYQFN-UHFFFAOYSA-N
XLogP6.07
TPSA262.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.46
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159058901
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate
CID 123824886
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
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane
CID 157474253
tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90942286
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
CID 169425637
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one
CID 58264369
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 52942112
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 91425116
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide
CID 52946860

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride?
The IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride (CID 158971978) is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride?
The canonical SMILES for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride is C#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.CCCCCCNC(=O)CN=[N+]=[N-].CCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl.
What is the InChIKey of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride?
The InChIKey is DVQDVVPJYGYQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O.C13H19N3O2.C8H16N4O.ClH/c1-2-3-4-5-9-18-15(24)12-23-11-14(21-22-23)8-6-7-13-10-19-16(17)20-13;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;1-2-3-4-5-6-10-8(13)7-11-12-9;/h10-11H,2-9,12H2,1H3,(H,18,24)(H3,17,19,20);1,9H,6-8H2,2-4H3,(H2,14,15);2-7H2,1H3,(H,10,13);1H.
What are the key properties of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride?
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride has a molecular weight of 803.46 g/mol, XLogP of 6.07, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 158971978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).