12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene

C15H19N4O+ — CID 45382305

IUPAC12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene
SMILESCCCc1[nH]c(C)c2c(C)nc3ccc(OC)nc3[n+]12
InChIInChI=1S/C15H18N4O/c1-5-6-12-17-10(3)14-9(2)16-11-7-8-13(20-4)18-15(11)19(12)14/h7-8H,5-6H2,1-4H3/p+1
InChIKeyYNADXFWEXJTQSZ-UHFFFAOYSA-O
MW271.34 g/mol
LogP2.27
Rot. Bonds3

About 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene

12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene (PubChem CID 45382305) has the molecular formula C15H19N4O+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene
PubChem CID45382305
Molecular FormulaC15H19N4O+
Molecular Weight271.34 g/mol
Exact Mass271.16
IUPAC Name12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene
SMILESCCCc1[nH]c(C)c2c(C)nc3ccc(OC)nc3[n+]12
InChIInChI=1S/C15H18N4O/c1-5-6-12-17-10(3)14-9(2)16-11-7-8-13(20-4)18-15(11)19(12)14/h7-8H,5-6H2,1-4H3/p+1
InChIKeyYNADXFWEXJTQSZ-UHFFFAOYSA-O
XLogP2.27
TPSA54.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene (CID 45382305) is 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene is CCCc1[nH]c(C)c2c(C)nc3ccc(OC)nc3[n+]12.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene?
The InChIKey is YNADXFWEXJTQSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4O/c1-5-6-12-17-10(3)14-9(2)16-11-7-8-13(20-4)18-15(11)19(12)14/h7-8H,5-6H2,1-4H3/p+1.
What are the key properties of 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene has a molecular weight of 271.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-propyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaene is sourced from PubChem (CID 45382305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).