N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine

C21H41N3 — CID 150576959

IUPACN-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine
SMILESCCCCCCCCCCCCCCC=CNCCN1C=NCC1
InChIInChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24-20-18-23-21-24/h15-16,21-22H,2-14,17-20H2,1H3
InChIKeyINABFMVWJOSHFJ-UHFFFAOYSA-N
MW335.58 g/mol
LogP5.52
Rot. Bonds17

About N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine

N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine (PubChem CID 150576959) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine.

Molecular Properties

Compound NameN-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine
PubChem CID150576959
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC NameN-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine
SMILESCCCCCCCCCCCCCCC=CNCCN1C=NCC1
InChIInChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24-20-18-23-21-24/h15-16,21-22H,2-14,17-20H2,1H3
InChIKeyINABFMVWJOSHFJ-UHFFFAOYSA-N
XLogP5.52
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
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-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine?
The IUPAC name of N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine (CID 150576959) is N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine.
What is the SMILES notation for N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine?
The canonical SMILES for N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine is CCCCCCCCCCCCCCC=CNCCN1C=NCC1.
What is the InChIKey of N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine?
The InChIKey is INABFMVWJOSHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24-20-18-23-21-24/h15-16,21-22H,2-14,17-20H2,1H3.
What are the key properties of N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine?
N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine has a molecular weight of 335.58 g/mol, XLogP of 5.52, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dihydroimidazol-1-yl)ethyl]hexadec-1-en-1-amine is sourced from PubChem (CID 150576959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).