1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide

C12H20INO — CID 45043311

IUPAC1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide
SMILESC[N+]12CCC(CC1)C1=CC(O)CCC12.[I-]
InChIInChI=1S/C12H20NO.HI/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13;/h8-10,12,14H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyGKIAICWVFTWBEJ-UHFFFAOYSA-M
MW321.20 g/mol
LogP-1.69
Rot. Bonds

About 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide

1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide (PubChem CID 45043311) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide.

Molecular Properties

Compound Name1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide
PubChem CID45043311
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide
SMILESC[N+]12CCC(CC1)C1=CC(O)CCC12.[I-]
InChIInChI=1S/C12H20NO.HI/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13;/h8-10,12,14H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyGKIAICWVFTWBEJ-UHFFFAOYSA-M
XLogP-1.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide?
The IUPAC name of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide (CID 45043311) is 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide.
What is the SMILES notation for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide?
The canonical SMILES for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide is C[N+]12CCC(CC1)C1=CC(O)CCC12.[I-].
What is the InChIKey of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide?
The InChIKey is GKIAICWVFTWBEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO.HI/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13;/h8-10,12,14H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide?
1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide has a molecular weight of 321.20 g/mol, XLogP of -1.69, 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]dodec-6-en-5-ol iodide is sourced from PubChem (CID 45043311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).