1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide

C27H45BrN2O — CID 175685653

IUPAC1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCOc1ccc(Cn2cc[n+](C)c2)cc1.[Br-]
InChIInChI=1S/C27H45N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-27-19-17-26(18-20-27)24-29-22-21-28(2)25-29;/h17-22,25H,3-16,23-24H2,1-2H3;1H/q+1;/p-1
InChIKeyPBVNFNZTOFOGHC-UHFFFAOYSA-M
MW493.57 g/mol
LogP4.22
Rot. Bonds18

About 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide

1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide (PubChem CID 175685653) has the molecular formula C27H45BrN2O and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
PubChem CID175685653
Molecular FormulaC27H45BrN2O
Molecular Weight493.57 g/mol
Exact Mass492.27
IUPAC Name1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCOc1ccc(Cn2cc[n+](C)c2)cc1.[Br-]
InChIInChI=1S/C27H45N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-27-19-17-26(18-20-27)24-29-22-21-28(2)25-29;/h17-22,25H,3-16,23-24H2,1-2H3;1H/q+1;/p-1
InChIKeyPBVNFNZTOFOGHC-UHFFFAOYSA-M
XLogP4.22
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium
CID 101217374
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330
1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide
CID 87639178
1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium
CID 88868802
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
1,4-dipentoxybenzene
CID 18314717
1-benzyl-3-methylimidazol-3-ium chloride
CID 10560335
2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone
CID 54283838
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide?
The IUPAC name of 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide (CID 175685653) is 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide.
What is the SMILES notation for 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide?
The canonical SMILES for 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide is CCCCCCCCCCCCCCCCOc1ccc(Cn2cc[n+](C)c2)cc1.[Br-].
What is the InChIKey of 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide?
The InChIKey is PBVNFNZTOFOGHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H45N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-27-19-17-26(18-20-27)24-29-22-21-28(2)25-29;/h17-22,25H,3-16,23-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide?
1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide has a molecular weight of 493.57 g/mol, XLogP of 4.22, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide is sourced from PubChem (CID 175685653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).