N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride

C40H80ClN3O — CID 122552473

IUPACN-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCCC)C1=NCCN1.Cl
InChIInChI=1S/C40H79N3O.ClH/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-39(44)41-35-31-33-38(40-42-36-37-43-40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,41,44)(H,42,43);1H
InChIKeyVRUSWLAZTRDROC-UHFFFAOYSA-N
MW654.55 g/mol
LogP12.67
Rot. Bonds35

About N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride

N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride (PubChem CID 122552473) has the molecular formula C40H80ClN3O and a molecular weight of 654.55 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride
PubChem CID122552473
Molecular FormulaC40H80ClN3O
Molecular Weight654.55 g/mol
Exact Mass653.60
IUPAC NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCCC)C1=NCCN1.Cl
InChIInChI=1S/C40H79N3O.ClH/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-39(44)41-35-31-33-38(40-42-36-37-43-40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,41,44)(H,42,43);1H
InChIKeyVRUSWLAZTRDROC-UHFFFAOYSA-N
XLogP12.67
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.55
LogP ≤ 512.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride?
The IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride (CID 122552473) is N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride?
The canonical SMILES for N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCCC)C1=NCCN1.Cl.
What is the InChIKey of N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride?
The InChIKey is VRUSWLAZTRDROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N3O.ClH/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-39(44)41-35-31-33-38(40-42-36-37-43-40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,41,44)(H,42,43);1H.
What are the key properties of N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride?
N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride has a molecular weight of 654.55 g/mol, XLogP of 12.67, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide;hydrochloride is sourced from PubChem (CID 122552473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).