1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide

C12H22INO — CID 163331066

IUPAC1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide
SMILESC[N+]12CCC(CC1)C1CC(O)CCC12.[I-]
InChIInChI=1S/C12H22NO.HI/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13;/h9-12,14H,2-8H2,1H3;1H/q+1;/p-1
InChIKeyCKLGGQZAGMSODI-UHFFFAOYSA-M
MW323.22 g/mol
LogP-1.61
Rot. Bonds

About 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide

1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide (PubChem CID 163331066) has the molecular formula C12H22INO and a molecular weight of 323.22 g/mol. Its IUPAC name is 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide.

Molecular Properties

Compound Name1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide
PubChem CID163331066
Molecular FormulaC12H22INO
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide
SMILESC[N+]12CCC(CC1)C1CC(O)CCC12.[I-]
InChIInChI=1S/C12H22NO.HI/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13;/h9-12,14H,2-8H2,1H3;1H/q+1;/p-1
InChIKeyCKLGGQZAGMSODI-UHFFFAOYSA-M
XLogP-1.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(9R)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
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CID 77359827
2-(4-methylcyclohexyl)-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-6-ol
CID 142914652
7-methoxybicyclo[4.1.0]heptan-3-ol
CID 163650018
trans-(1S,4S)-4-methylcyclohexane-1,3-diol
CID 142273228
(3R)-1,1-dimethylpyrrolidin-1-ium-3-ol iodide
CID 146627833
[(1R,2S,5S,8R)-2-(1-methylpiperidin-1-ium-1-yl)-8-bicyclo[3.2.1]octanyl] acetate
CID 928184
3-fluoro-4-(4-methylcyclohexyl)cyclohexan-1-ol
CID 70887654
5-(4-hydroxy-2-methylcyclohexyl)-2-methylcyclohexan-1-ol
CID 139824932
[(9S)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanyl] acetate
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide?
The IUPAC name of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide (CID 163331066) is 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide.
What is the SMILES notation for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide?
The canonical SMILES for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide is C[N+]12CCC(CC1)C1CC(O)CCC12.[I-].
What is the InChIKey of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide?
The InChIKey is CKLGGQZAGMSODI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22NO.HI/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13;/h9-12,14H,2-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide?
1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide has a molecular weight of 323.22 g/mol, XLogP of -1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide is sourced from PubChem (CID 163331066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).