3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium

C14H22N3+ — CID 171512074

IUPAC3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium
SMILESC[N+]1(C)C=NC2=C1CCC=C2N1CCCCC1
InChIInChI=1S/C14H22N3/c1-17(2)11-15-14-12(7-6-8-13(14)17)16-9-4-3-5-10-16/h7,11H,3-6,8-10H2,1-2H3/q+1
InChIKeyPOSBDCACZASTDK-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.48
Rot. Bonds1

About 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium

3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium (PubChem CID 171512074) has the molecular formula C14H22N3+ and a molecular weight of 232.35 g/mol. Its IUPAC name is 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium
PubChem CID171512074
Molecular FormulaC14H22N3+
Molecular Weight232.35 g/mol
Exact Mass232.18
IUPAC Name3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium
SMILESC[N+]1(C)C=NC2=C1CCC=C2N1CCCCC1
InChIInChI=1S/C14H22N3/c1-17(2)11-15-14-12(7-6-8-13(14)17)16-9-4-3-5-10-16/h7,11H,3-6,8-10H2,1-2H3/q+1
InChIKeyPOSBDCACZASTDK-UHFFFAOYSA-N
XLogP2.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclohexa-2,4-dien-1-ylmethyl)-3-methyl-5,6-dihydrobenzimidazol-3-ium
CID 123877246
1-Butyl-5-methyl-3a,4-dihydrobenzimidazole
CID 134239411
6-Methyl-3-propan-2-yl-3a,4-dihydrobenzimidazole
CID 139297563
1,6-Dimethyl-2-[(4-methylidenepiperidin-1-yl)methyl]-5,6-dihydrobenzimidazole
CID 143552600
Ethane;1-propan-2-yl-5,6-dihydrobenzimidazole
CID 165131061
1-(3-Methylbutyl)-5,6-dihydrobenzimidazole
CID 175624984

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium?
The IUPAC name of 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium (CID 171512074) is 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium.
What is the SMILES notation for 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium?
The canonical SMILES for 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium is C[N+]1(C)C=NC2=C1CCC=C2N1CCCCC1.
What is the InChIKey of 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium?
The InChIKey is POSBDCACZASTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3/c1-17(2)11-15-14-12(7-6-8-13(14)17)16-9-4-3-5-10-16/h7,11H,3-6,8-10H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium?
3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium has a molecular weight of 232.35 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-piperidin-1-yl-4,5-dihydrobenzimidazol-3-ium is sourced from PubChem (CID 171512074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).