1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium

C18H24N4O+2 — CID 139211386

IUPAC1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium
SMILESC[n+]1ccn(CC(Cn2cc[n+](C)c2)OCc2ccccc2)c1
InChIInChI=1S/C18H24N4O/c1-19-8-10-21(15-19)12-18(13-22-11-9-20(2)16-22)23-14-17-6-4-3-5-7-17/h3-11,15-16,18H,12-14H2,1-2H3/q+2
InChIKeyFCIQXPXQVUYKML-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.22
Rot. Bonds7

About 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium

1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium (PubChem CID 139211386) has the molecular formula C18H24N4O+2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium
PubChem CID139211386
Molecular FormulaC18H24N4O+2
Molecular Weight312.42 g/mol
Exact Mass312.19
IUPAC Name1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium
SMILESC[n+]1ccn(CC(Cn2cc[n+](C)c2)OCc2ccccc2)c1
InChIInChI=1S/C18H24N4O/c1-19-8-10-21(15-19)12-18(13-22-11-9-20(2)16-22)23-14-17-6-4-3-5-7-17/h3-11,15-16,18H,12-14H2,1-2H3/q+2
InChIKeyFCIQXPXQVUYKML-UHFFFAOYSA-N
XLogP1.22
TPSA26.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-methylimidazol-3-ium;gold(1+);chloride
CID 25070370
octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173104343
1-(2,2-difluoroethyl)-3-methylimidazol-3-ium
CID 164532230
1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
1-methyl-3-(2-phenylselanylethyl)imidazol-1-ium
CID 102101332
4-methyl-2-phenylmethoxypentan-1-ol
CID 53397722
hexan-3-yloxymethylbenzene
CID 20782034
1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium
CID 101489530
1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium
CID 88868802
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
CID 21040655
1-ethyl-3-methylimidazol-3-ium;phenyl carbonate
CID 139846060

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium (CID 139211386) is 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium is C[n+]1ccn(CC(Cn2cc[n+](C)c2)OCc2ccccc2)c1.
What is the InChIKey of 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium?
The InChIKey is FCIQXPXQVUYKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-19-8-10-21(15-19)12-18(13-22-11-9-20(2)16-22)23-14-17-6-4-3-5-7-17/h3-11,15-16,18H,12-14H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium?
1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium has a molecular weight of 312.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium is sourced from PubChem (CID 139211386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).