N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide

C39H78N3O+ — CID 19788953

IUPACN-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCC1=NCC[N+]1(C)CCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N3O/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-38-40-34-36-42(38,3)37-35-41-39(43)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h4-37H2,1-3H3/p+1
InChIKeyMICALBSPFJJKOR-UHFFFAOYSA-O
MW605.07 g/mol
LogP11.70
Rot. Bonds33

About N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide

N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide (PubChem CID 19788953) has the molecular formula C39H78N3O+ and a molecular weight of 605.07 g/mol. Its IUPAC name is N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide
PubChem CID19788953
Molecular FormulaC39H78N3O+
Molecular Weight605.07 g/mol
Exact Mass604.61
IUPAC NameN-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCC1=NCC[N+]1(C)CCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N3O/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-38-40-34-36-42(38,3)37-35-41-39(43)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h4-37H2,1-3H3/p+1
InChIKeyMICALBSPFJJKOR-UHFFFAOYSA-O
XLogP11.70
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 511.70
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-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide 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-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide?
The IUPAC name of N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide (CID 19788953) is N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide.
What is the SMILES notation for N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide?
The canonical SMILES for N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide is CCCCCCCCCCCCCCCCCC1=NCC[N+]1(C)CCNC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide?
The InChIKey is MICALBSPFJJKOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H77N3O/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-38-40-34-36-42(38,3)37-35-41-39(43)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h4-37H2,1-3H3/p+1.
What are the key properties of N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide?
N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide has a molecular weight of 605.07 g/mol, XLogP of 11.70, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]hexadecanamide is sourced from PubChem (CID 19788953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).