(5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol

C9H17N2O+ — CID 10613832

IUPAC(5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol
SMILESC[N+]12C[C@H]3CN(C[C@@H](C1)C3O)C2
InChIInChI=1S/C9H17N2O/c1-11-4-7-2-10(6-11)3-8(5-11)9(7)12/h7-9,12H,2-6H2,1H3/q+1/t7-,8+,9?,11?
InChIKeyVWSFWCBSXVEAHM-REMFIFCHSA-N
MW169.25 g/mol
LogP-0.67
Rot. Bonds

About (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol

(5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol (PubChem CID 10613832) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol.

Molecular Properties

Compound Name(5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol
PubChem CID10613832
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Name(5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol
SMILESC[N+]12C[C@H]3CN(C[C@@H](C1)C3O)C2
InChIInChI=1S/C9H17N2O/c1-11-4-7-2-10(6-11)3-8(5-11)9(7)12/h7-9,12H,2-6H2,1H3/q+1/t7-,8+,9?,11?
InChIKeyVWSFWCBSXVEAHM-REMFIFCHSA-N
XLogP-0.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-methyl-3-azoniatricyclo[3.3.1.03,7]nonan-9-ol iodide
CID 10826645
3,7-dimethyl-3-azabicyclo[3.3.1]nonan-9-ol
CID 115013655
(3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol
CID 102386172
(1S,5S)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-ol
CID 98053860
3-tert-butyl-3-azabicyclo[3.2.1]octan-8-ol
CID 43810977
(3R)-1,1-dimethylpyrrolidin-1-ium-3-ol iodide
CID 146627833
(1R,6S)-8-tert-butyl-8-azabicyclo[4.3.1]decan-10-ol
CID 139039444
(1R,5R)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98053872
7-tert-butyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
CID 140929393
(1R,5S)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 15758755
(1R,5R)-3-cyclopropyl-3-azabicyclo[3.2.1]octan-8-ol
CID 98113620
1,8-dimethyl-4,11-diaza-1,8-diazoniatricyclo[9.3.1.14,8]hexadecane
CID 10577560

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol?
The IUPAC name of (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol (CID 10613832) is (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol.
What is the SMILES notation for (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol?
The canonical SMILES for (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol is C[N+]12C[C@H]3CN(C[C@@H](C1)C3O)C2.
What is the InChIKey of (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol?
The InChIKey is VWSFWCBSXVEAHM-REMFIFCHSA-N. The full InChI is InChI=1S/C9H17N2O/c1-11-4-7-2-10(6-11)3-8(5-11)9(7)12/h7-9,12H,2-6H2,1H3/q+1/t7-,8+,9?,11?.
What are the key properties of (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol?
(5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol has a molecular weight of 169.25 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1-methyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-ol is sourced from PubChem (CID 10613832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).