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

C30H48ClN7O — CID 71652506

IUPACN-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCCn1cc(CCCCCc2cn(CCNC(=O)c3ccc(CCCCC)cc3)nn2)nc1N.Cl
InChIInChI=1S/C30H47N7O.ClH/c1-3-5-7-12-21-36-23-27(33-30(36)31)14-10-8-11-15-28-24-37(35-34-28)22-20-32-29(38)26-18-16-25(17-19-26)13-9-6-4-2;/h16-19,23-24H,3-15,20-22H2,1-2H3,(H2,31,33)(H,32,38);1H
InChIKeyPDQONILJNQREFJ-UHFFFAOYSA-N
MW558.22 g/mol
LogP6.18
Rot. Bonds19

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

N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (PubChem CID 71652506) has the molecular formula C30H48ClN7O and a molecular weight of 558.22 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
PubChem CID71652506
Molecular FormulaC30H48ClN7O
Molecular Weight558.22 g/mol
Exact Mass557.36
IUPAC NameN-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCCn1cc(CCCCCc2cn(CCNC(=O)c3ccc(CCCCC)cc3)nn2)nc1N.Cl
InChIInChI=1S/C30H47N7O.ClH/c1-3-5-7-12-21-36-23-27(33-30(36)31)14-10-8-11-15-28-24-37(35-34-28)22-20-32-29(38)26-18-16-25(17-19-26)13-9-6-4-2;/h16-19,23-24H,3-15,20-22H2,1-2H3,(H2,31,33)(H,32,38);1H
InChIKeyPDQONILJNQREFJ-UHFFFAOYSA-N
XLogP6.18
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.22
LogP ≤ 56.18
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-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (CID 71652506) is N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is CCCCCCn1cc(CCCCCc2cn(CCNC(=O)c3ccc(CCCCC)cc3)nn2)nc1N.Cl.
What is the InChIKey of N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The InChIKey is PDQONILJNQREFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O.ClH/c1-3-5-7-12-21-36-23-27(33-30(36)31)14-10-8-11-15-28-24-37(35-34-28)22-20-32-29(38)26-18-16-25(17-19-26)13-9-6-4-2;/h16-19,23-24H,3-15,20-22H2,1-2H3,(H2,31,33)(H,32,38);1H.
What are the key properties of N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
N-[2-[4-[5-(2-amino-1-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride has a molecular weight of 558.22 g/mol, XLogP of 6.18, 19 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-hexylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is sourced from PubChem (CID 71652506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).