(1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride

C16H20ClNO — CID 88876908

IUPAC(1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride
SMILESCl.[O-][NH+]1CC[C@]23C=CCC[C@H]2[C@H]1Cc1ccccc13
InChIInChI=1S/C16H19NO.ClH/c18-17-10-9-16-8-4-3-7-14(16)15(17)11-12-5-1-2-6-13(12)16;/h1-2,4-6,8,14-15,17H,3,7,9-11H2;1H/t14-,15+,16-;/m0./s1
InChIKeyQINWKIPLBDHCHZ-CLUYDPBTSA-N
MW277.79 g/mol
LogP2.02
Rot. Bonds

About (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride

(1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride (PubChem CID 88876908) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride.

Molecular Properties

Compound Name(1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride
PubChem CID88876908
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name(1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride
SMILESCl.[O-][NH+]1CC[C@]23C=CCC[C@H]2[C@H]1Cc1ccccc13
InChIInChI=1S/C16H19NO.ClH/c18-17-10-9-16-8-4-3-7-14(16)15(17)11-12-5-1-2-6-13(12)16;/h1-2,4-6,8,14-15,17H,3,7,9-11H2;1H/t14-,15+,16-;/m0./s1
InChIKeyQINWKIPLBDHCHZ-CLUYDPBTSA-N
XLogP2.02
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride?
The IUPAC name of (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride (CID 88876908) is (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride.
What is the SMILES notation for (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride?
The canonical SMILES for (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride is Cl.[O-][NH+]1CC[C@]23C=CCC[C@H]2[C@H]1Cc1ccccc13.
What is the InChIKey of (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride?
The InChIKey is QINWKIPLBDHCHZ-CLUYDPBTSA-N. The full InChI is InChI=1S/C16H19NO.ClH/c18-17-10-9-16-8-4-3-7-14(16)15(17)11-12-5-1-2-6-13(12)16;/h1-2,4-6,8,14-15,17H,3,7,9-11H2;1H/t14-,15+,16-;/m0./s1.
What are the key properties of (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride?
(1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride has a molecular weight of 277.79 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene;hydrochloride is sourced from PubChem (CID 88876908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).