N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride

C26H40ClN7O — CID 67064244

IUPACN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
SMILESCCCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.Cl
InChIInChI=1S/C26H39N7O.ClH/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)25(34)28-17-18-33-20-24(31-32-33)12-9-6-8-11-23-19-29-26(27)30-23;/h13-16,19-20H,2-12,17-18H2,1H3,(H,28,34)(H3,27,29,30);1H
InChIKeyOCWBGPSWHJNLFL-UHFFFAOYSA-N
MW502.11 g/mol
LogP4.90
Rot. Bonds16

About N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride

N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride (PubChem CID 67064244) has the molecular formula C26H40ClN7O and a molecular weight of 502.11 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
PubChem CID67064244
Molecular FormulaC26H40ClN7O
Molecular Weight502.11 g/mol
Exact Mass501.30
IUPAC NameN-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
SMILESCCCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.Cl
InChIInChI=1S/C26H39N7O.ClH/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)25(34)28-17-18-33-20-24(31-32-33)12-9-6-8-11-23-19-29-26(27)30-23;/h13-16,19-20H,2-12,17-18H2,1H3,(H,28,34)(H3,27,29,30);1H
InChIKeyOCWBGPSWHJNLFL-UHFFFAOYSA-N
XLogP4.90
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.11
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride (CID 67064244) is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride is CCCCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.Cl.
What is the InChIKey of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride?
The InChIKey is OCWBGPSWHJNLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O.ClH/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)25(34)28-17-18-33-20-24(31-32-33)12-9-6-8-11-23-19-29-26(27)30-23;/h13-16,19-20H,2-12,17-18H2,1H3,(H,28,34)(H3,27,29,30);1H.
What are the key properties of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride?
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride has a molecular weight of 502.11 g/mol, XLogP of 4.90, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride is sourced from PubChem (CID 67064244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).