N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride

C41H82ClN3O — CID 67741533

IUPACN-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1C(C)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C41H81N3O.ClH/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(45)42-35-37-44(4)38-36-43-41(44)39(3)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2;/h39H,5-38H2,1-4H3;1H
InChIKeyZWSSMUFWGQFCCC-UHFFFAOYSA-N
MW668.58 g/mol
LogP9.34
Rot. Bonds34

About N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride

N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride (PubChem CID 67741533) has the molecular formula C41H82ClN3O and a molecular weight of 668.58 g/mol. Its IUPAC name is N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride.

Molecular Properties

Compound NameN-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride
PubChem CID67741533
Molecular FormulaC41H82ClN3O
Molecular Weight668.58 g/mol
Exact Mass667.61
IUPAC NameN-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1C(C)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C41H81N3O.ClH/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(45)42-35-37-44(4)38-36-43-41(44)39(3)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2;/h39H,5-38H2,1-4H3;1H
InChIKeyZWSSMUFWGQFCCC-UHFFFAOYSA-N
XLogP9.34
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.58
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride?
The IUPAC name of N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride (CID 67741533) is N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride.
What is the SMILES notation for N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride?
The canonical SMILES for N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride is CCCCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1C(C)CCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride?
The InChIKey is ZWSSMUFWGQFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N3O.ClH/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(45)42-35-37-44(4)38-36-43-41(44)39(3)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2;/h39H,5-38H2,1-4H3;1H.
What are the key properties of N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride?
N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride has a molecular weight of 668.58 g/mol, XLogP of 9.34, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-heptadecan-2-yl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide chloride is sourced from PubChem (CID 67741533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).