4-isocyano-4-phenylpiperidin-1-ium

C12H15N2+ — CID 21357396

IUPAC4-isocyano-4-phenylpiperidin-1-ium
SMILES[C-]#[N+]C1(c2ccccc2)CC[NH2+]CC1
InChIInChI=1S/C12H14N2/c1-13-12(7-9-14-10-8-12)11-5-3-2-4-6-11/h2-6,14H,7-10H2/p+1
InChIKeyOYXFGHLMZSWTPW-UHFFFAOYSA-O
MW187.27 g/mol
LogP1.16
Rot. Bonds1

About 4-isocyano-4-phenylpiperidin-1-ium

4-isocyano-4-phenylpiperidin-1-ium (PubChem CID 21357396) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-isocyano-4-phenylpiperidin-1-ium.

Molecular Properties

Compound Name4-isocyano-4-phenylpiperidin-1-ium
PubChem CID21357396
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name4-isocyano-4-phenylpiperidin-1-ium
SMILES[C-]#[N+]C1(c2ccccc2)CC[NH2+]CC1
InChIInChI=1S/C12H14N2/c1-13-12(7-9-14-10-8-12)11-5-3-2-4-6-11/h2-6,14H,7-10H2/p+1
InChIKeyOYXFGHLMZSWTPW-UHFFFAOYSA-O
XLogP1.16
TPSA20.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-isocyano-4-phenylpiperidine-1-carbodithioic acid
CID 140721764
1-benzyl-4-isocyano-4-phenylpiperidine
CID 20812471
4-phenylpiperidin-1-ium-4-carbonitrile chloride
CID 43834393
(4-phenylpiperidin-1-ium-4-yl)methylazanium dichloride
CID 3019512
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
(1-iodocyclopropyl)benzene
CID 68648417
1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
CID 132561908
2-(1-isocyanocyclopropyl)benzoic acid
CID 140726071
(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 167315858
(1-phenylcyclopentyl)phosphane
CID 156579190
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 22960997
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 10708640

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-4-phenylpiperidin-1-ium?
The IUPAC name of 4-isocyano-4-phenylpiperidin-1-ium (CID 21357396) is 4-isocyano-4-phenylpiperidin-1-ium.
What is the SMILES notation for 4-isocyano-4-phenylpiperidin-1-ium?
The canonical SMILES for 4-isocyano-4-phenylpiperidin-1-ium is [C-]#[N+]C1(c2ccccc2)CC[NH2+]CC1.
What is the InChIKey of 4-isocyano-4-phenylpiperidin-1-ium?
The InChIKey is OYXFGHLMZSWTPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2/c1-13-12(7-9-14-10-8-12)11-5-3-2-4-6-11/h2-6,14H,7-10H2/p+1.
What are the key properties of 4-isocyano-4-phenylpiperidin-1-ium?
4-isocyano-4-phenylpiperidin-1-ium has a molecular weight of 187.27 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-4-phenylpiperidin-1-ium is sourced from PubChem (CID 21357396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).