1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide

C18H27BrN2O — CID 11958734

IUPAC1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide
SMILESCC(C)COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIInChI=1S/C18H27N2O.BrH/c1-15(2)13-21-17-7-5-16(6-8-17)18(14-19)9-11-20(3,4)12-10-18;/h5-8,15H,9-13H2,1-4H3;1H/q+1;/p-1
InChIKeyQZIRGSNOYXKUOU-UHFFFAOYSA-M
MW367.33 g/mol
LogP0.36
Rot. Bonds4

About 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide

1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide (PubChem CID 11958734) has the molecular formula C18H27BrN2O and a molecular weight of 367.33 g/mol. Its IUPAC name is 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide.

Molecular Properties

Compound Name1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide
PubChem CID11958734
Molecular FormulaC18H27BrN2O
Molecular Weight367.33 g/mol
Exact Mass366.13
IUPAC Name1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide
SMILESCC(C)COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIInChI=1S/C18H27N2O.BrH/c1-15(2)13-21-17-7-5-16(6-8-17)18(14-19)9-11-20(3,4)12-10-18;/h5-8,15H,9-13H2,1-4H3;1H/q+1;/p-1
InChIKeyQZIRGSNOYXKUOU-UHFFFAOYSA-M
XLogP0.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 50.36
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 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide?
The IUPAC name of 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide (CID 11958734) is 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide.
What is the SMILES notation for 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide?
The canonical SMILES for 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide is CC(C)COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-].
What is the InChIKey of 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide?
The InChIKey is QZIRGSNOYXKUOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27N2O.BrH/c1-15(2)13-21-17-7-5-16(6-8-17)18(14-19)9-11-20(3,4)12-10-18;/h5-8,15H,9-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide?
1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide has a molecular weight of 367.33 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[4-(2-methylpropoxy)phenyl]piperidin-1-ium-4-carbonitrile bromide is sourced from PubChem (CID 11958734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).