1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide

C17H25BrN2O — CID 12004686

IUPAC1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide
SMILESCC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIInChI=1S/C17H25N2O.BrH/c1-14(2)20-16-7-5-15(6-8-16)17(13-18)9-11-19(3,4)12-10-17;/h5-8,14H,9-12H2,1-4H3;1H/q+1;/p-1
InChIKeyKTYHJGNSKIBPKY-UHFFFAOYSA-M
MW353.30 g/mol
LogP0.11
Rot. Bonds3

About 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide

1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide (PubChem CID 12004686) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide.

Molecular Properties

Compound Name1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide
PubChem CID12004686
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide
SMILESCC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIInChI=1S/C17H25N2O.BrH/c1-14(2)20-16-7-5-15(6-8-16)17(13-18)9-11-19(3,4)12-10-17;/h5-8,14H,9-12H2,1-4H3;1H/q+1;/p-1
InChIKeyKTYHJGNSKIBPKY-UHFFFAOYSA-M
XLogP0.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.11
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

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CID 5461916
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CID 410637
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CID 44592097
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CID 9864749
CID 9864749
CID 11949667
CID 11949667
CID 11978858
CID 11978858
CID 16747689
CID 16747689
CID 24947377
CID 24947377
CID 24947378
CID 24947378

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide?
The IUPAC name of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide (CID 12004686) is 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide.
What is the SMILES notation for 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide?
The canonical SMILES for 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide is CC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-].
What is the InChIKey of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide?
The InChIKey is KTYHJGNSKIBPKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N2O.BrH/c1-14(2)20-16-7-5-15(6-8-16)17(13-18)9-11-19(3,4)12-10-17;/h5-8,14H,9-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide?
1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide has a molecular weight of 353.30 g/mol, XLogP of 0.11, 3 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-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile bromide is sourced from PubChem (CID 12004686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).