bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate

C26H42Cl4N4O — CID 139090644

IUPACbis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate
SMILESO.[Cl-].[Cl-].[Cl-].[Cl-].c1c[nH+]cc([C@H]2CCC3CC[NH+]2CC3)c1.c1c[nH+]cc([C@H]2CCC3CC[NH+]2CC3)c1
InChIInChI=1S/2C13H18N2.4ClH.H2O/c2*1-2-12(10-14-7-1)13-4-3-11-5-8-15(13)9-6-11;;;;;/h2*1-2,7,10-11,13H,3-6,8-9H2;4*1H;1H2/t2*13-;;;;;/m11...../s1
InChIKeyRZVCIDHOWYUTDB-HPWPBVQNSA-N
MW568.46 g/mol
LogP-11.55
Rot. Bonds2

About bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate

bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate (PubChem CID 139090644) has the molecular formula C26H42Cl4N4O and a molecular weight of 568.46 g/mol. Its IUPAC name is bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate.

Molecular Properties

Compound Namebis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate
PubChem CID139090644
Molecular FormulaC26H42Cl4N4O
Molecular Weight568.46 g/mol
Exact Mass566.21
IUPAC Namebis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate
SMILESO.[Cl-].[Cl-].[Cl-].[Cl-].c1c[nH+]cc([C@H]2CCC3CC[NH+]2CC3)c1.c1c[nH+]cc([C@H]2CCC3CC[NH+]2CC3)c1
InChIInChI=1S/2C13H18N2.4ClH.H2O/c2*1-2-12(10-14-7-1)13-4-3-11-5-8-15(13)9-6-11;;;;;/h2*1-2,7,10-11,13H,3-6,8-9H2;4*1H;1H2/t2*13-;;;;;/m11...../s1
InChIKeyRZVCIDHOWYUTDB-HPWPBVQNSA-N
XLogP-11.55
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 5-11.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-2-pyridin-1-ium-3-yl-2H-benzimidazole
CID 5211206
N-(pyridin-1-ium-3-ylmethyl)cyclohexanecarboxamide chloride
CID 20787052
[cyclohexyl(pyridin-1-ium-3-yl)methyl]azanium
CID 163770538
7-phenyl-2,5-dioxabicyclo[4.1.0]heptane
CID 12910404
1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
CID 7283092
pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetrachloride
CID 139199077
N-(pyridin-1-ium-3-ylmethyl)methanesulfonamide chloride
CID 20787066
(3S,4R)-3-phenyloxan-4-amine
CID 140767373
4-(1-methanidylpyrrolidin-1-ium-2-yl)pyridine
CID 140732900
(3R)-3-phenyloxolane
CID 92859476
benzene;cyclopropylbenzene
CID 144638417
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate?
The IUPAC name of bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate (CID 139090644) is bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate.
What is the SMILES notation for bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate?
The canonical SMILES for bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate is O.[Cl-].[Cl-].[Cl-].[Cl-].c1c[nH+]cc([C@H]2CCC3CC[NH+]2CC3)c1.c1c[nH+]cc([C@H]2CCC3CC[NH+]2CC3)c1.
What is the InChIKey of bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate?
The InChIKey is RZVCIDHOWYUTDB-HPWPBVQNSA-N. The full InChI is InChI=1S/2C13H18N2.4ClH.H2O/c2*1-2-12(10-14-7-1)13-4-3-11-5-8-15(13)9-6-11;;;;;/h2*1-2,7,10-11,13H,3-6,8-9H2;4*1H;1H2/t2*13-;;;;;/m11...../s1.
What are the key properties of bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate?
bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate has a molecular weight of 568.46 g/mol, XLogP of -11.55, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-2-pyridin-1-ium-3-yl-1-azoniabicyclo[3.2.2]nonane);tetrachloride;hydrate is sourced from PubChem (CID 139090644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).