1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium

C17H25N2O+ — CID 125115317

IUPAC1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium
SMILESCC[C@H](C)COCn1cc[n+](Cc2cccc(C)c2)c1
InChIInChI=1S/C17H25N2O/c1-4-15(2)12-20-14-19-9-8-18(13-19)11-17-7-5-6-16(3)10-17/h5-10,13,15H,4,11-12,14H2,1-3H3/q+1/t15-/m0/s1
InChIKeyHKQRVDNVIYQDTN-HNNXBMFYSA-N
MW273.40 g/mol
LogP3.15
Rot. Bonds7

About 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium

1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium (PubChem CID 125115317) has the molecular formula C17H25N2O+ and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium
PubChem CID125115317
Molecular FormulaC17H25N2O+
Molecular Weight273.40 g/mol
Exact Mass273.20
IUPAC Name1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium
SMILESCC[C@H](C)COCn1cc[n+](Cc2cccc(C)c2)c1
InChIInChI=1S/C17H25N2O/c1-4-15(2)12-20-14-19-9-8-18(13-19)11-17-7-5-6-16(3)10-17/h5-10,13,15H,4,11-12,14H2,1-3H3/q+1/t15-/m0/s1
InChIKeyHKQRVDNVIYQDTN-HNNXBMFYSA-N
XLogP3.15
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
CID 125115477
1-benzyl-3-propylimidazol-1-ium
CID 87808190
4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10527527
1,3-bis(ethoxymethyl)imidazol-1-ium
CID 87745268
5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725
(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
CID 97057916
N-ethyl-5-methoxy-4-methyl-1-(3-methylphenyl)pentan-2-amine
CID 105091118
3-methyl-1-(3-methylphenyl)pentan-2-amine
CID 62388327
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium?
The IUPAC name of 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium (CID 125115317) is 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium.
What is the SMILES notation for 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium?
The canonical SMILES for 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium is CC[C@H](C)COCn1cc[n+](Cc2cccc(C)c2)c1.
What is the InChIKey of 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium?
The InChIKey is HKQRVDNVIYQDTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N2O/c1-4-15(2)12-20-14-19-9-8-18(13-19)11-17-7-5-6-16(3)10-17/h5-10,13,15H,4,11-12,14H2,1-3H3/q+1/t15-/m0/s1.
What are the key properties of 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium?
1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium has a molecular weight of 273.40 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-methylbutoxy]methyl]-3-[(3-methylphenyl)methyl]imidazol-3-ium is sourced from PubChem (CID 125115317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).