3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine

C42H85N3 — CID 70611322

IUPAC3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(CCN(CC)CCCCCCCCCCCCCCCCC)N1C=NCC1
InChIInChI=1S/C42H85N3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45-40-37-43-41-45)36-39-44(6-3)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-42H,4-40H2,1-3H3
InChIKeyXVDJZAJYRJAIQS-UHFFFAOYSA-N
MW632.16 g/mol
LogP13.54
Rot. Bonds37

About 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine

3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine (PubChem CID 70611322) has the molecular formula C42H85N3 and a molecular weight of 632.16 g/mol. Its IUPAC name is 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine.

Molecular Properties

Compound Name3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine
PubChem CID70611322
Molecular FormulaC42H85N3
Molecular Weight632.16 g/mol
Exact Mass631.67
IUPAC Name3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCC(CCN(CC)CCCCCCCCCCCCCCCCC)N1C=NCC1
InChIInChI=1S/C42H85N3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45-40-37-43-41-45)36-39-44(6-3)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-42H,4-40H2,1-3H3
InChIKeyXVDJZAJYRJAIQS-UHFFFAOYSA-N
XLogP13.54
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dihydroimidazol-1-yl)nonan-1-ol
CID 174900137
3-(4,5-dihydroimidazol-1-yl)tridecane-1,1-diol
CID 175062034
1-(4,5-dihydroimidazol-1-yl)nonadecan-1-ol
CID 57204526
N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine
CID 168924760
1-tricos-8-en-7-yl-4,5-dihydroimidazole
CID 69115156
1-(4,5-dihydroimidazol-1-yl)pentan-1-amine
CID 70539508
N-ethyl-N-propyldecan-1-amine
CID 56933807
N,N,N'-triethyl-N'-tetradecylpropane-1,3-diamine
CID 19837420
N-butyl-N-ethylbutan-1-amine;N-ethyl-N-pentylpentan-1-amine
CID 160957267
1-[4,5-dihydroimidazol-1-yl(octadecan-2-yl)amino]ethanol
CID 57138001
N-ethyl-N,2-dihexyldecan-1-amine
CID 139891233
3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide
CID 88648119

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine?
The IUPAC name of 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine (CID 70611322) is 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine.
What is the SMILES notation for 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine?
The canonical SMILES for 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine is CCCCCCCCCCCCCCCCCC(CCN(CC)CCCCCCCCCCCCCCCCC)N1C=NCC1.
What is the InChIKey of 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine?
The InChIKey is XVDJZAJYRJAIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85N3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45-40-37-43-41-45)36-39-44(6-3)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-42H,4-40H2,1-3H3.
What are the key properties of 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine?
3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine has a molecular weight of 632.16 g/mol, XLogP of 13.54, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine is sourced from PubChem (CID 70611322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).