1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide

C20H39BrN2 — CID 140659790

IUPAC1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCC=C[NH+]1C=NCC1.[Br-]
InChIInChI=1S/C20H38N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-21-20-22;/h16,18,20H,2-15,17,19H2,1H3;1H
InChIKeyMXBZZUYLTGAGNM-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.91
Rot. Bonds15

About 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide

1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide (PubChem CID 140659790) has the molecular formula C20H39BrN2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide
PubChem CID140659790
Molecular FormulaC20H39BrN2
Molecular Weight387.45 g/mol
Exact Mass386.23
IUPAC Name1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCC=C[NH+]1C=NCC1.[Br-]
InChIInChI=1S/C20H38N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-21-20-22;/h16,18,20H,2-15,17,19H2,1H3;1H
InChIKeyMXBZZUYLTGAGNM-UHFFFAOYSA-N
XLogP1.91
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-heptadec-1-enyl]-4,5-dihydroimidazole
CID 19357445
1,1-Bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium
CID 57213921
1-(Heptadec-1-en-1-yl)-4,5-dihydro-1H-imidazole
CID 57215798
Heptadecenyl imidazolinium chloride
CID 57353752
(E)-1-bromoheptadec-1-ene;4,5-dihydro-1H-imidazole
CID 117698295
3-heptadec-1-enyl-4,5-dihydro-1H-imidazol-3-ium bromide
CID 117698297
1-butyl-4-dodecyl-1H-imidazol-1-ium bromide
CID 118093701
4,5-dihydro-1H-imidazole;non-1-ene
CID 122452842
1-Dec-1-enyl-4,5-dihydroimidazole
CID 140341464
17-(4,5-dihydroimidazol-1-yl)-N-ethylheptadec-16-en-1-amine
CID 141215518
1-(4,5-dihydroimidazol-1-yl)-N-ethylheptadec-1-en-2-amine
CID 141215519
N-[2-(4,5-dihydroimidazol-1-yl)ethyl]heptadec-1-en-1-amine
CID 141375192

Frequently Asked Questions

What is the IUPAC name of 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide?
The IUPAC name of 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide (CID 140659790) is 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide is CCCCCCCCCCCCCCCC=C[NH+]1C=NCC1.[Br-].
What is the InChIKey of 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide?
The InChIKey is MXBZZUYLTGAGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-21-20-22;/h16,18,20H,2-15,17,19H2,1H3;1H.
What are the key properties of 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide?
1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide has a molecular weight of 387.45 g/mol, XLogP of 1.91, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide is sourced from PubChem (CID 140659790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).