1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide

C27H45BrN2O — CID 87639178

IUPAC1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCc1cccc(OCCn2cc[n+](C)c2)c1.[Br-]
InChIInChI=1S/C27H45N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-18-16-19-27(24-26)30-23-22-29-21-20-28(2)25-29;/h16,18-21,24-25H,3-15,17,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyIDUDLIDQPZNTNA-UHFFFAOYSA-M
MW493.57 g/mol
LogP4.03
Rot. Bonds18

About 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide

1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide (PubChem CID 87639178) has the molecular formula C27H45BrN2O and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide
PubChem CID87639178
Molecular FormulaC27H45BrN2O
Molecular Weight493.57 g/mol
Exact Mass492.27
IUPAC Name1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCc1cccc(OCCn2cc[n+](C)c2)c1.[Br-]
InChIInChI=1S/C27H45N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-18-16-19-27(24-26)30-23-22-29-21-20-28(2)25-29;/h16,18-21,24-25H,3-15,17,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyIDUDLIDQPZNTNA-UHFFFAOYSA-M
XLogP4.03
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 ≤ 54.03
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

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1-icosyl-3-methylimidazol-3-ium bromide
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4-(3-pentadecylphenoxy)butanamide
CID 22354511
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1-butyl-3-(3-propoxypropoxy)benzene
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1-methoxy-3-nonadecylbenzene
CID 154507578
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
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1-hexyl-3-propan-2-yloxybenzene
CID 159994008

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide?
The IUPAC name of 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide (CID 87639178) is 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide?
The canonical SMILES for 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide is CCCCCCCCCCCCCCCc1cccc(OCCn2cc[n+](C)c2)c1.[Br-].
What is the InChIKey of 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide?
The InChIKey is IDUDLIDQPZNTNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H45N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-18-16-19-27(24-26)30-23-22-29-21-20-28(2)25-29;/h16,18-21,24-25H,3-15,17,22-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide?
1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide has a molecular weight of 493.57 g/mol, XLogP of 4.03, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide is sourced from PubChem (CID 87639178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).