N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride

C26H34ClN7O — CID 54582789

IUPACN-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride
SMILESCCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4nc(N)[nH]c4c3)cc2)nn1.Cl
InChIInChI=1S/C26H33N7O.ClH/c1-2-3-4-5-6-7-8-9-10-21-18-33(32-31-21)22-14-11-19(12-15-22)25(34)28-20-13-16-23-24(17-20)30-26(27)29-23;/h11-18H,2-10H2,1H3,(H,28,34)(H3,27,29,30);1H
InChIKeyIDLMOCNWLSRPNB-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.08
Rot. Bonds12

About N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride

N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride (PubChem CID 54582789) has the molecular formula C26H34ClN7O and a molecular weight of 496.06 g/mol. Its IUPAC name is N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride
PubChem CID54582789
Molecular FormulaC26H34ClN7O
Molecular Weight496.06 g/mol
Exact Mass495.25
IUPAC NameN-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride
SMILESCCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4nc(N)[nH]c4c3)cc2)nn1.Cl
InChIInChI=1S/C26H33N7O.ClH/c1-2-3-4-5-6-7-8-9-10-21-18-33(32-31-21)22-14-11-19(12-15-22)25(34)28-20-13-16-23-24(17-20)30-26(27)29-23;/h11-18H,2-10H2,1H3,(H,28,34)(H3,27,29,30);1H
InChIKeyIDLMOCNWLSRPNB-UHFFFAOYSA-N
XLogP6.08
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.08
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-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride?
The IUPAC name of N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride (CID 54582789) is N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride?
The canonical SMILES for N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride is CCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4nc(N)[nH]c4c3)cc2)nn1.Cl.
What is the InChIKey of N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride?
The InChIKey is IDLMOCNWLSRPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O.ClH/c1-2-3-4-5-6-7-8-9-10-21-18-33(32-31-21)22-14-11-19(12-15-22)25(34)28-20-13-16-23-24(17-20)30-26(27)29-23;/h11-18H,2-10H2,1H3,(H,28,34)(H3,27,29,30);1H.
What are the key properties of N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride?
N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride has a molecular weight of 496.06 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 54582789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).