N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide

C41H82N3O+ — CID 15187721

IUPACN-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCN1CC[N+](C)=C1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)42-36-37-44-39-38-43(3)41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3/p+1
InChIKeyKVDKOYIVEXCAER-UHFFFAOYSA-O
MW633.13 g/mol
LogP11.98
Rot. Bonds35

About N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide

N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide (PubChem CID 15187721) has the molecular formula C41H82N3O+ and a molecular weight of 633.13 g/mol. Its IUPAC name is N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide.

Molecular Properties

Compound NameN-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide
PubChem CID15187721
Molecular FormulaC41H82N3O+
Molecular Weight633.13 g/mol
Exact Mass632.65
IUPAC NameN-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCN1CC[N+](C)=C1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)42-36-37-44-39-38-43(3)41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3/p+1
InChIKeyKVDKOYIVEXCAER-UHFFFAOYSA-O
XLogP11.98
TPSA35.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.13
LogP ≤ 511.98
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide?
The IUPAC name of N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide (CID 15187721) is N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide.
What is the SMILES notation for N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide?
The canonical SMILES for N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCN1CC[N+](C)=C1CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide?
The InChIKey is KVDKOYIVEXCAER-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)42-36-37-44-39-38-43(3)41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3/p+1.
What are the key properties of N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide?
N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide has a molecular weight of 633.13 g/mol, XLogP of 11.98, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-heptadecyl-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide is sourced from PubChem (CID 15187721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).