17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide

C20H23N2O+ — CID 54414440

IUPAC17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide
SMILESCCCCN1C[N+](=O)C2=CC=CC3=Cc4ccccc4CC32C1
InChIInChI=1S/C20H23N2O/c1-2-3-11-21-14-20-13-17-8-5-4-7-16(17)12-18(20)9-6-10-19(20)22(23)15-21/h4-10,12H,2-3,11,13-15H2,1H3/q+1
InChIKeyIHDIYVHZLUFWJO-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.92
Rot. Bonds3

About 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide

17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide (PubChem CID 54414440) has the molecular formula C20H23N2O+ and a molecular weight of 307.42 g/mol. Its IUPAC name is 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide.

Molecular Properties

Compound Name17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide
PubChem CID54414440
Molecular FormulaC20H23N2O+
Molecular Weight307.42 g/mol
Exact Mass307.18
IUPAC Name17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide
SMILESCCCCN1C[N+](=O)C2=CC=CC3=Cc4ccccc4CC32C1
InChIInChI=1S/C20H23N2O/c1-2-3-11-21-14-20-13-17-8-5-4-7-16(17)12-18(20)9-6-10-19(20)22(23)15-21/h4-10,12H,2-3,11,13-15H2,1H3/q+1
InChIKeyIHDIYVHZLUFWJO-UHFFFAOYSA-N
XLogP3.92
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide?
The IUPAC name of 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide (CID 54414440) is 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide.
What is the SMILES notation for 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide?
The canonical SMILES for 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide is CCCCN1C[N+](=O)C2=CC=CC3=Cc4ccccc4CC32C1.
What is the InChIKey of 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide?
The InChIKey is IHDIYVHZLUFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O/c1-2-3-11-21-14-20-13-17-8-5-4-7-16(17)12-18(20)9-6-10-19(20)22(23)15-21/h4-10,12H,2-3,11,13-15H2,1H3/q+1.
What are the key properties of 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide?
17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide has a molecular weight of 307.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-butyl-17-aza-15-azoniatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7,9,11,13-hexaene 15-oxide is sourced from PubChem (CID 54414440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).