4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C20H22N3O+ — CID 101194249

IUPAC4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCCc1cc2c3c(cc[n+]2nc1CC)c1cccc(OC)c1n3C
InChIInChI=1S/C20H22N3O/c1-5-13-12-17-19-15(10-11-23(17)21-16(13)6-2)14-8-7-9-18(24-4)20(14)22(19)3/h7-12H,5-6H2,1-4H3/q+1
InChIKeyGAZPFMNEUULXBB-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.60
Rot. Bonds3

About 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 101194249) has the molecular formula C20H22N3O+ and a molecular weight of 320.42 g/mol. Its IUPAC name is 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID101194249
Molecular FormulaC20H22N3O+
Molecular Weight320.42 g/mol
Exact Mass320.18
IUPAC Name4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCCc1cc2c3c(cc[n+]2nc1CC)c1cccc(OC)c1n3C
InChIInChI=1S/C20H22N3O/c1-5-13-12-17-19-15(10-11-23(17)21-16(13)6-2)14-8-7-9-18(24-4)20(14)22(19)3/h7-12H,5-6H2,1-4H3/q+1
InChIKeyGAZPFMNEUULXBB-UHFFFAOYSA-N
XLogP3.60
TPSA31.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 101194249) is 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is CCc1cc2c3c(cc[n+]2nc1CC)c1cccc(OC)c1n3C.
What is the InChIKey of 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is GAZPFMNEUULXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O/c1-5-13-12-17-19-15(10-11-23(17)21-16(13)6-2)14-8-7-9-18(24-4)20(14)22(19)3/h7-12H,5-6H2,1-4H3/q+1.
What are the key properties of 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 320.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-15-methoxy-17-methyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 101194249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).