N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride

C29H46ClN7O — CID 71652504

IUPACN-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(CCCCC)c(N)n3)nn2)cc1.Cl
InChIInChI=1S/C29H45N7O.ClH/c1-3-5-8-12-24-15-17-25(18-16-24)28(37)31-19-21-36-23-27(33-34-36)14-10-7-9-13-26-22-35(29(30)32-26)20-11-6-4-2;/h15-18,22-23H,3-14,19-21H2,1-2H3,(H2,30,32)(H,31,37);1H
InChIKeyLHKBAPCQURLZPP-UHFFFAOYSA-N
MW544.19 g/mol
LogP5.79
Rot. Bonds18

About N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride

N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (PubChem CID 71652504) has the molecular formula C29H46ClN7O and a molecular weight of 544.19 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
PubChem CID71652504
Molecular FormulaC29H46ClN7O
Molecular Weight544.19 g/mol
Exact Mass543.35
IUPAC NameN-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(CCCCC)c(N)n3)nn2)cc1.Cl
InChIInChI=1S/C29H45N7O.ClH/c1-3-5-8-12-24-15-17-25(18-16-24)28(37)31-19-21-36-23-27(33-34-36)14-10-7-9-13-26-22-35(29(30)32-26)20-11-6-4-2;/h15-18,22-23H,3-14,19-21H2,1-2H3,(H2,30,32)(H,31,37);1H
InChIKeyLHKBAPCQURLZPP-UHFFFAOYSA-N
XLogP5.79
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.19
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (CID 71652504) is N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(CCCCC)c(N)n3)nn2)cc1.Cl.
What is the InChIKey of N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The InChIKey is LHKBAPCQURLZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O.ClH/c1-3-5-8-12-24-15-17-25(18-16-24)28(37)31-19-21-36-23-27(33-34-36)14-10-7-9-13-26-22-35(29(30)32-26)20-11-6-4-2;/h15-18,22-23H,3-14,19-21H2,1-2H3,(H2,30,32)(H,31,37);1H.
What are the key properties of N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride has a molecular weight of 544.19 g/mol, XLogP of 5.79, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(2-amino-1-pentylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is sourced from PubChem (CID 71652504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).