N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine

C42H86N3+ — CID 70540025

IUPACN-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNC(C)C1=NCC[N+]1(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-41(3)42-44-38-40-45(42,4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41,43H,5-40H2,1-4H3/q+1
InChIKeyUWGGYIDLIHVAIF-UHFFFAOYSA-N
MW633.17 g/mol
LogP13.35
Rot. Bonds36

About N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine

N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine (PubChem CID 70540025) has the molecular formula C42H86N3+ and a molecular weight of 633.17 g/mol. Its IUPAC name is N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine
PubChem CID70540025
Molecular FormulaC42H86N3+
Molecular Weight633.17 g/mol
Exact Mass632.68
IUPAC NameN-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNC(C)C1=NCC[N+]1(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-41(3)42-44-38-40-45(42,4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41,43H,5-40H2,1-4H3/q+1
InChIKeyUWGGYIDLIHVAIF-UHFFFAOYSA-N
XLogP13.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.17
LogP ≤ 513.35
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-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine with MolForge

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Related Compounds

(1S)-1-(hexylamino)ethanethiol
CID 142113099
N-propan-2-ylicosan-1-amine
CID 87246132
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CID 14866487
N-propan-2-ylnonan-1-amine;hydrochloride
CID 172836169
N-[1-(5-methylthiophen-2-yl)ethyl]nonan-1-amine
CID 63490848
N-[1-(5-methylthiophen-2-yl)ethyl]hexan-1-amine
CID 43109777
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134
N-[1-(5-methylthiophen-2-yl)ethyl]heptan-1-amine
CID 63455494
1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 174359421
1-N',1-N'-dimethyl-1-N-octadecylethane-1,1-diamine
CID 87986507
(2S)-2-(hexylamino)propan-1-ol
CID 88509072
1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane
CID 174394237

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine?
The IUPAC name of N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine (CID 70540025) is N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine.
What is the SMILES notation for N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine?
The canonical SMILES for N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine is CCCCCCCCCCCCCCCCCCNC(C)C1=NCC[N+]1(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine?
The InChIKey is UWGGYIDLIHVAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-41(3)42-44-38-40-45(42,4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41,43H,5-40H2,1-4H3/q+1.
What are the key properties of N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine?
N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine has a molecular weight of 633.17 g/mol, XLogP of 13.35, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine is sourced from PubChem (CID 70540025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).