4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C15H28N2O2 — CID 86573301

IUPAC4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILES[O-][N+]12CCC[C@H]3CNC(CCCCO)[C@@H](CCC1)[C@H]32
InChIInChI=1S/C15H28N2O2/c18-10-2-1-7-14-13-6-4-9-17(19)8-3-5-12(11-16-14)15(13)17/h12-16,18H,1-11H2/t12-,13+,14?,15-,17?/m0/s1
InChIKeySIGQXPZEQRBTMS-AQPXSAIXSA-N
MW268.40 g/mol
LogP1.62
Rot. Bonds4

About 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 86573301) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID86573301
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILES[O-][N+]12CCC[C@H]3CNC(CCCCO)[C@@H](CCC1)[C@H]32
InChIInChI=1S/C15H28N2O2/c18-10-2-1-7-14-13-6-4-9-17(19)8-3-5-12(11-16-14)15(13)17/h12-16,18H,1-11H2/t12-,13+,14?,15-,17?/m0/s1
InChIKeySIGQXPZEQRBTMS-AQPXSAIXSA-N
XLogP1.62
TPSA55.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 86573301) is 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.
What is the SMILES notation for 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is [O-][N+]12CCC[C@H]3CNC(CCCCO)[C@@H](CCC1)[C@H]32.
What is the InChIKey of 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is SIGQXPZEQRBTMS-AQPXSAIXSA-N. The full InChI is InChI=1S/C15H28N2O2/c18-10-2-1-7-14-13-6-4-9-17(19)8-3-5-12(11-16-14)15(13)17/h12-16,18H,1-11H2/t12-,13+,14?,15-,17?/m0/s1.
What are the key properties of 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 268.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,9S,13S)-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 86573301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).