dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium

C19H20N3O+ — CID 163819449

IUPACdimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium
SMILESC[NH+](C)Cc1cccc(-c2[nH]c3cccc4c3c2CNC4=O)c1
InChIInChI=1S/C19H19N3O/c1-22(2)11-12-5-3-6-13(9-12)18-15-10-20-19(23)14-7-4-8-16(21-18)17(14)15/h3-9,21H,10-11H2,1-2H3,(H,20,23)/p+1
InChIKeyNUDKRVDLFKBILB-UHFFFAOYSA-O
MW306.39 g/mol
LogP1.72
Rot. Bonds3

About dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium

dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium (PubChem CID 163819449) has the molecular formula C19H20N3O+ and a molecular weight of 306.39 g/mol. Its IUPAC name is dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium
PubChem CID163819449
Molecular FormulaC19H20N3O+
Molecular Weight306.39 g/mol
Exact Mass306.16
IUPAC Namedimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium
SMILESC[NH+](C)Cc1cccc(-c2[nH]c3cccc4c3c2CNC4=O)c1
InChIInChI=1S/C19H19N3O/c1-22(2)11-12-5-3-6-13(9-12)18-15-10-20-19(23)14-7-4-8-16(21-18)17(14)15/h3-9,21H,10-11H2,1-2H3,(H,20,23)/p+1
InChIKeyNUDKRVDLFKBILB-UHFFFAOYSA-O
XLogP1.72
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium?
The IUPAC name of dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium (CID 163819449) is dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium.
What is the SMILES notation for dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium?
The canonical SMILES for dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium is C[NH+](C)Cc1cccc(-c2[nH]c3cccc4c3c2CNC4=O)c1.
What is the InChIKey of dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium?
The InChIKey is NUDKRVDLFKBILB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O/c1-22(2)11-12-5-3-6-13(9-12)18-15-10-20-19(23)14-7-4-8-16(21-18)17(14)15/h3-9,21H,10-11H2,1-2H3,(H,20,23)/p+1.
What are the key properties of dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium?
dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium has a molecular weight of 306.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium is sourced from PubChem (CID 163819449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).