1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride

C21H30ClNO — CID 45266847

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
SMILESOC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2.[Cl-]
InChIInChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H
InChIKeyRDNLAULGBSQZMP-UHFFFAOYSA-N
MW347.93 g/mol
LogP-0.45
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride

1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride (PubChem CID 45266847) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
PubChem CID45266847
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
SMILESOC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2.[Cl-]
InChIInChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H
InChIKeyRDNLAULGBSQZMP-UHFFFAOYSA-N
XLogP-0.45
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 139079570
(1S)-1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol;(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol
CID 160785140
6-methyl-3-phenyl-1-piperidin-1-ium-1-ylheptan-3-ol
CID 3354538
1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
CID 44658814
5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
CID 44657108
[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropyl] (2S)-2-hydroxypropanoate
CID 125154595
1,5-dicyclohexyl-1,5-diphenylpentane-1,5-diol
CID 10717043
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1-phenylcyclopropane-1-carboxamide
CID 11921865
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 86080234
2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylpropan-1-ol
CID 115685647
(1R)-1-cyclopentyl-1-phenylethane-1,2-diol;ethane
CID 142373793

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride (CID 45266847) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride is OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2.[Cl-].
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
The InChIKey is RDNLAULGBSQZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride has a molecular weight of 347.93 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride is sourced from PubChem (CID 45266847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).