4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide

C15H21BrN2O — CID 11957315

IUPAC4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide
SMILESCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIInChI=1S/C15H21N2O.BrH/c1-17(2)10-8-15(12-16,9-11-17)13-4-6-14(18-3)7-5-13;/h4-7H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyDIVMFNGCLDEAIT-UHFFFAOYSA-M
MW325.25 g/mol
LogP-0.67
Rot. Bonds2

About 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide

4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide (PubChem CID 11957315) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide
PubChem CID11957315
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide
SMILESCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIInChI=1S/C15H21N2O.BrH/c1-17(2)10-8-15(12-16,9-11-17)13-4-6-14(18-3)7-5-13;/h4-7H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyDIVMFNGCLDEAIT-UHFFFAOYSA-M
XLogP-0.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 5-0.67
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide?
The IUPAC name of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide (CID 11957315) is 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide?
The canonical SMILES for 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide is COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-].
What is the InChIKey of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide?
The InChIKey is DIVMFNGCLDEAIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2O.BrH/c1-17(2)10-8-15(12-16,9-11-17)13-4-6-14(18-3)7-5-13;/h4-7H,8-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide?
4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide has a molecular weight of 325.25 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile bromide is sourced from PubChem (CID 11957315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).