1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium

C32H55N2O3+ — CID 54448311

IUPAC1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCc1cccc(Cn2cc[n+](C)c2)c1)OC
InChIInChI=1S/C32H55N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-32(35-3)28-37-26-31-20-18-19-30(24-31)25-34-22-21-33(2)29-34/h18-22,24,29,32H,4-17,23,25-28H2,1-3H3/q+1
InChIKeyWTDCZBAFZLPQHU-UHFFFAOYSA-N
MW515.80 g/mol
LogP7.39
Rot. Bonds24

About 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium

1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium (PubChem CID 54448311) has the molecular formula C32H55N2O3+ and a molecular weight of 515.80 g/mol. Its IUPAC name is 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium
PubChem CID54448311
Molecular FormulaC32H55N2O3+
Molecular Weight515.80 g/mol
Exact Mass515.42
IUPAC Name1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCc1cccc(Cn2cc[n+](C)c2)c1)OC
InChIInChI=1S/C32H55N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-32(35-3)28-37-26-31-20-18-19-30(24-31)25-34-22-21-33(2)29-34/h18-22,24,29,32H,4-17,23,25-28H2,1-3H3/q+1
InChIKeyWTDCZBAFZLPQHU-UHFFFAOYSA-N
XLogP7.39
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
CID 175685653
1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium
CID 101217374
3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde
CID 23466148
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
CID 19965800
1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide
CID 87639178
1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743819
2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane
CID 23466110
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride
CID 173434203
1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 139217846

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium (CID 54448311) is 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium is CCCCCCCCCCCCCCCCOCC(COCc1cccc(Cn2cc[n+](C)c2)c1)OC.
What is the InChIKey of 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium?
The InChIKey is WTDCZBAFZLPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-32(35-3)28-37-26-31-20-18-19-30(24-31)25-34-22-21-33(2)29-34/h18-22,24,29,32H,4-17,23,25-28H2,1-3H3/q+1.
What are the key properties of 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium?
1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium has a molecular weight of 515.80 g/mol, XLogP of 7.39, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 54448311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).