N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride

C47H86ClN3O — CID 138400147

IUPACN-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC/N=C(\[O-])CCCCCCCCCCCCCCCCC)Cc1ccccc1.Cl
InChIInChI=1S/C47H85N3O.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-46-48-40-42-50(46,44-45-36-32-31-33-37-45)43-41-49-47(51)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-33,36-37H,3-30,34-35,38-44H2,1-2H3;1H
InChIKeyVOLHKBUAWUCWSQ-UHFFFAOYSA-N
MW744.68 g/mol
LogP14.12
Rot. Bonds37

About N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride

N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride (PubChem CID 138400147) has the molecular formula C47H86ClN3O and a molecular weight of 744.68 g/mol. Its IUPAC name is N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride
PubChem CID138400147
Molecular FormulaC47H86ClN3O
Molecular Weight744.68 g/mol
Exact Mass743.65
IUPAC NameN-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC/N=C(\[O-])CCCCCCCCCCCCCCCCC)Cc1ccccc1.Cl
InChIInChI=1S/C47H85N3O.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-46-48-40-42-50(46,44-45-36-32-31-33-37-45)43-41-49-47(51)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-33,36-37H,3-30,34-35,38-44H2,1-2H3;1H
InChIKeyVOLHKBUAWUCWSQ-UHFFFAOYSA-N
XLogP14.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.68
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride?
The IUPAC name of N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride (CID 138400147) is N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride.
What is the SMILES notation for N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride?
The canonical SMILES for N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride is CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC/N=C(\[O-])CCCCCCCCCCCCCCCCC)Cc1ccccc1.Cl.
What is the InChIKey of N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride?
The InChIKey is VOLHKBUAWUCWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85N3O.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-46-48-40-42-50(46,44-45-36-32-31-33-37-45)43-41-49-47(51)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-33,36-37H,3-30,34-35,38-44H2,1-2H3;1H.
What are the key properties of N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride?
N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride has a molecular weight of 744.68 g/mol, XLogP of 14.12, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanimidate;hydrochloride is sourced from PubChem (CID 138400147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).