5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide

C15H14BrN3O — CID 131720229

IUPAC5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide
SMILESCc1ccc2c(c1)-c1[nH]c(=O)c3n(cc[n+]3C)c1C2.[Br-]
InChIInChI=1S/C15H13N3O.BrH/c1-9-3-4-10-8-12-13(11(10)7-9)16-14(19)15-17(2)5-6-18(12)15;/h3-7H,8H2,1-2H3;1H
InChIKeyRZUKTQOPFXFFMF-UHFFFAOYSA-N
MW332.20 g/mol
LogP-1.66
Rot. Bonds

About 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide

5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide (PubChem CID 131720229) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide.

Molecular Properties

Compound Name5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide
PubChem CID131720229
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide
SMILESCc1ccc2c(c1)-c1[nH]c(=O)c3n(cc[n+]3C)c1C2.[Br-]
InChIInChI=1S/C15H13N3O.BrH/c1-9-3-4-10-8-12-13(11(10)7-9)16-14(19)15-17(2)5-6-18(12)15;/h3-7H,8H2,1-2H3;1H
InChIKeyRZUKTQOPFXFFMF-UHFFFAOYSA-N
XLogP-1.66
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide?
The IUPAC name of 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide (CID 131720229) is 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide.
What is the SMILES notation for 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide?
The canonical SMILES for 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide is Cc1ccc2c(c1)-c1[nH]c(=O)c3n(cc[n+]3C)c1C2.[Br-].
What is the InChIKey of 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide?
The InChIKey is RZUKTQOPFXFFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O.BrH/c1-9-3-4-10-8-12-13(11(10)7-9)16-14(19)15-17(2)5-6-18(12)15;/h3-7H,8H2,1-2H3;1H.
What are the key properties of 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide?
5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide has a molecular weight of 332.20 g/mol, XLogP of -1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-2,8-diaza-5-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one bromide is sourced from PubChem (CID 131720229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).