1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium

C16H27N2O+ — CID 134972275

IUPAC1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium
SMILESC[n+]1ccn(CCO[C@H]2CC3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C16H27N2O/c1-15(2)13-5-6-16(15,3)14(11-13)19-10-9-18-8-7-17(4)12-18/h7-8,12-14H,5-6,9-11H2,1-4H3/q+1/t13?,14-,16+/m0/s1
InChIKeyYVJDKYMAYRFBDK-JGKCFBKVSA-N
MW263.40 g/mol
LogP2.54
Rot. Bonds4

About 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium

1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium (PubChem CID 134972275) has the molecular formula C16H27N2O+ and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium
PubChem CID134972275
Molecular FormulaC16H27N2O+
Molecular Weight263.40 g/mol
Exact Mass263.21
IUPAC Name1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium
SMILESC[n+]1ccn(CCO[C@H]2CC3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C16H27N2O/c1-15(2)13-5-6-16(15,3)14(11-13)19-10-9-18-8-7-17(4)12-18/h7-8,12-14H,5-6,9-11H2,1-4H3/q+1/t13?,14-,16+/m0/s1
InChIKeyYVJDKYMAYRFBDK-JGKCFBKVSA-N
XLogP2.54
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.54
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-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]imidazole
CID 58526065
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
dimethyl-[2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25276894
2-[2,2-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 57494932
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
CID 6581701
N'-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]ethane-1,2-diamine
CID 19915932
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279
(1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 12859587
(1S)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 59093744
6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hex-2-enoic acid
CID 57088031
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
2-amino-2-ethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentan-1-ol
CID 106810648

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium (CID 134972275) is 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium is C[n+]1ccn(CCO[C@H]2CC3CC[C@@]2(C)C3(C)C)c1.
What is the InChIKey of 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium?
The InChIKey is YVJDKYMAYRFBDK-JGKCFBKVSA-N. The full InChI is InChI=1S/C16H27N2O/c1-15(2)13-5-6-16(15,3)14(11-13)19-10-9-18-8-7-17(4)12-18/h7-8,12-14H,5-6,9-11H2,1-4H3/q+1/t13?,14-,16+/m0/s1.
What are the key properties of 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium?
1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium has a molecular weight of 263.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[(1S,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 134972275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).