1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

C16H18N2O — CID 5064165

IUPAC1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC12CCC(c3c1nc1ccccc1[n+]3[O-])C2(C)C
InChIInChI=1S/C16H18N2O/c1-15(2)10-8-9-16(15,3)14-13(10)18(19)12-7-5-4-6-11(12)17-14/h4-7,10H,8-9H2,1-3H3
InChIKeyKUOCNEWJDWSGGC-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.04
Rot. Bonds

About 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (PubChem CID 5064165) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
PubChem CID5064165
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC12CCC(c3c1nc1ccccc1[n+]3[O-])C2(C)C
InChIInChI=1S/C16H18N2O/c1-15(2)10-8-9-16(15,3)14-13(10)18(19)12-7-5-4-6-11(12)17-14/h4-7,10H,8-9H2,1-3H3
InChIKeyKUOCNEWJDWSGGC-UHFFFAOYSA-N
XLogP3.04
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The IUPAC name of 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (CID 5064165) is 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The canonical SMILES for 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is CC12CCC(c3c1nc1ccccc1[n+]3[O-])C2(C)C.
What is the InChIKey of 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The InChIKey is KUOCNEWJDWSGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-15(2)10-8-9-16(15,3)14-13(10)18(19)12-7-5-4-6-11(12)17-14/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene has a molecular weight of 254.33 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15,15-trimethyl-10-oxido-3-aza-10-azoniatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 5064165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).