1-methyl-3-octadecylimidazolidine;hydrobromide

C22H47BrN2 — CID 173194742

IUPAC1-methyl-3-octadecylimidazolidine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCN1CCN(C)C1
InChIInChI=1S/C22H46N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;/h3-22H2,1-2H3;1H
InChIKeyYJZLAFYSIARMAK-UHFFFAOYSA-N
MW419.54 g/mol
LogP7.03
Rot. Bonds17

About 1-methyl-3-octadecylimidazolidine;hydrobromide

1-methyl-3-octadecylimidazolidine;hydrobromide (PubChem CID 173194742) has the molecular formula C22H47BrN2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-methyl-3-octadecylimidazolidine;hydrobromide.

Molecular Properties

Compound Name1-methyl-3-octadecylimidazolidine;hydrobromide
PubChem CID173194742
Molecular FormulaC22H47BrN2
Molecular Weight419.54 g/mol
Exact Mass418.29
IUPAC Name1-methyl-3-octadecylimidazolidine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCN1CCN(C)C1
InChIInChI=1S/C22H46N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;/h3-22H2,1-2H3;1H
InChIKeyYJZLAFYSIARMAK-UHFFFAOYSA-N
XLogP7.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158364955
ethane;1-methyl-4-pentylpiperazine
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1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-butyl-3-methylimidazolidine;tetrachloroiron(1-)
CID 159576929
acetylene;1-methyl-4-octylpiperazine
CID 144712197
1-(6-ethoxyhexyl)-3-methylimidazolidine
CID 140684108
1,3,5-tri(hexacosyl)-1,3,5-triazinane
CID 175381685
1-(2-bromoethyl)-4-dodecylpiperazine
CID 80675071
ethane;1-ethyl-4-hexylpiperazine;methane
CID 166111980
1-ethyl-4-undecylpiperazine
CID 21399231
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octadecylimidazolidine;hydrobromide?
The IUPAC name of 1-methyl-3-octadecylimidazolidine;hydrobromide (CID 173194742) is 1-methyl-3-octadecylimidazolidine;hydrobromide.
What is the SMILES notation for 1-methyl-3-octadecylimidazolidine;hydrobromide?
The canonical SMILES for 1-methyl-3-octadecylimidazolidine;hydrobromide is Br.CCCCCCCCCCCCCCCCCCN1CCN(C)C1.
What is the InChIKey of 1-methyl-3-octadecylimidazolidine;hydrobromide?
The InChIKey is YJZLAFYSIARMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;/h3-22H2,1-2H3;1H.
What are the key properties of 1-methyl-3-octadecylimidazolidine;hydrobromide?
1-methyl-3-octadecylimidazolidine;hydrobromide has a molecular weight of 419.54 g/mol, XLogP of 7.03, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octadecylimidazolidine;hydrobromide is sourced from PubChem (CID 173194742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).