(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride

C32H48ClNO — CID 146077710

IUPAC(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
SMILESCCCCCCCCCCCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Cl-]
InChIInChI=1S/C32H48NO.ClH/c1-2-3-4-5-6-7-8-9-10-17-24-33-25-22-28(23-26-33)31(27-33)32(34,29-18-13-11-14-19-29)30-20-15-12-16-21-30;/h11-16,18-21,28,31,34H,2-10,17,22-27H2,1H3;1H/q+1;/p-1
InChIKeyAREWBJUTUVWWIH-UHFFFAOYSA-M
MW498.20 g/mol
LogP4.70
Rot. Bonds14

About (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride

(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride (PubChem CID 146077710) has the molecular formula C32H48ClNO and a molecular weight of 498.20 g/mol. Its IUPAC name is (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride.

Molecular Properties

Compound Name(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
PubChem CID146077710
Molecular FormulaC32H48ClNO
Molecular Weight498.20 g/mol
Exact Mass497.34
IUPAC Name(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
SMILESCCCCCCCCCCCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Cl-]
InChIInChI=1S/C32H48NO.ClH/c1-2-3-4-5-6-7-8-9-10-17-24-33-25-22-28(23-26-33)31(27-33)32(34,29-18-13-11-14-19-29)30-20-15-12-16-21-30;/h11-16,18-21,28,31,34H,2-10,17,22-27H2,1H3;1H/q+1;/p-1
InChIKeyAREWBJUTUVWWIH-UHFFFAOYSA-M
XLogP4.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride
CID 17387164
[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
CID 1386014
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133
(1-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
CID 1394316
1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
CID 163329900
1-(4-bromophenyl)-2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone bromide
CID 16681979
[1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide
CID 173175017
1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane
CID 102189335
[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
CID 10279886
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate
CID 10145017
1-hexadecyl-1-azoniabicyclo[2.2.2]octane
CID 10404783

Frequently Asked Questions

What is the IUPAC name of (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
The IUPAC name of (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride (CID 146077710) is (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride.
What is the SMILES notation for (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
The canonical SMILES for (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride is CCCCCCCCCCCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Cl-].
What is the InChIKey of (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
The InChIKey is AREWBJUTUVWWIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H48NO.ClH/c1-2-3-4-5-6-7-8-9-10-17-24-33-25-22-28(23-26-33)31(27-33)32(34,29-18-13-11-14-19-29)30-20-15-12-16-21-30;/h11-16,18-21,28,31,34H,2-10,17,22-27H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride has a molecular weight of 498.20 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride is sourced from PubChem (CID 146077710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).