13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene

C24H28N+ — CID 123464616

IUPAC13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene
SMILESCCCCc1cc[n+]2c3c1ccc1cccc(c13)C=CC2(CC)CC
InChIInChI=1S/C24H28N/c1-4-7-9-18-15-17-25-23-21(18)13-12-19-10-8-11-20(22(19)23)14-16-24(25,5-2)6-3/h8,10-17H,4-7,9H2,1-3H3/q+1
InChIKeyKZLCIUHNZUACCO-UHFFFAOYSA-N
MW330.50 g/mol
LogP6.17
Rot. Bonds5

About 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene

13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene (PubChem CID 123464616) has the molecular formula C24H28N+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene.

Molecular Properties

Compound Name13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene
PubChem CID123464616
Molecular FormulaC24H28N+
Molecular Weight330.50 g/mol
Exact Mass330.22
IUPAC Name13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene
SMILESCCCCc1cc[n+]2c3c1ccc1cccc(c13)C=CC2(CC)CC
InChIInChI=1S/C24H28N/c1-4-7-9-18-15-17-25-23-21(18)13-12-19-10-8-11-20(22(19)23)14-16-24(25,5-2)6-3/h8,10-17H,4-7,9H2,1-3H3/q+1
InChIKeyKZLCIUHNZUACCO-UHFFFAOYSA-N
XLogP6.17
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene?
The IUPAC name of 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene (CID 123464616) is 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene.
What is the SMILES notation for 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene?
The canonical SMILES for 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene is CCCCc1cc[n+]2c3c1ccc1cccc(c13)C=CC2(CC)CC.
What is the InChIKey of 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene?
The InChIKey is KZLCIUHNZUACCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N/c1-4-7-9-18-15-17-25-23-21(18)13-12-19-10-8-11-20(22(19)23)14-16-24(25,5-2)6-3/h8,10-17H,4-7,9H2,1-3H3/q+1.
What are the key properties of 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene?
13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene has a molecular weight of 330.50 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene is sourced from PubChem (CID 123464616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).