3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]

C23H19N2O2+ — CID 58489717

IUPAC3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]
SMILESCC1=CC(C)OC2(O1)c1cccc3c4ccccc4c4nc(C)c[n+]2c4c13
InChIInChI=1S/C23H19N2O2/c1-13-12-25-22-20-17(16-7-4-5-8-18(16)21(22)24-13)9-6-10-19(20)23(25)26-14(2)11-15(3)27-23/h4-12,14H,1-3H3/q+1
InChIKeyHHNDUDMIJVGMNU-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.45
Rot. Bonds

About 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]

3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine] (PubChem CID 58489717) has the molecular formula C23H19N2O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine].

Molecular Properties

Compound Name3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]
PubChem CID58489717
Molecular FormulaC23H19N2O2+
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]
SMILESCC1=CC(C)OC2(O1)c1cccc3c4ccccc4c4nc(C)c[n+]2c4c13
InChIInChI=1S/C23H19N2O2/c1-13-12-25-22-20-17(16-7-4-5-8-18(16)21(22)24-13)9-6-10-19(20)23(25)26-14(2)11-15(3)27-23/h4-12,14H,1-3H3/q+1
InChIKeyHHNDUDMIJVGMNU-UHFFFAOYSA-N
XLogP4.45
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(1,3-Dioxan-2-yl)-5,6,11-trimethylpyrido[4,3-b]carbazole
CID 156597385
7'-(4-butylphenyl)-2',2'-diethyl-5'-(trifluoromethyl)spiro[1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene-15,3'-5H-1,4-dioxepine]
CID 91378283
14,15-Diethyl-15-(4-methoxypent-3-en-2-yloxy)-14-methyl-10-phenyl-18-(trifluoromethyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
CID 123955584
3-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 138679101
3-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 138679161
4-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-2-methylbutan-2-amine
CID 138752174
2-[1-(4-fluorophenyl)-5-quinoxalin-6-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 141678844
2-[1-(4-fluorophenyl)-5-quinoxalin-2-yl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 141678856
benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
CID 91507582
5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 144960026
3-[4-[4-[6-(1,3-Dioxolan-2-yl)quinolin-8-yl]piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
CID 20701132
7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;1,3-dimethoxypropane-1,3-diol;iridium
CID 57730158

Frequently Asked Questions

What is the IUPAC name of 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]?
The IUPAC name of 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine] (CID 58489717) is 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine].
What is the SMILES notation for 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]?
The canonical SMILES for 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine] is CC1=CC(C)OC2(O1)c1cccc3c4ccccc4c4nc(C)c[n+]2c4c13.
What is the InChIKey of 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]?
The InChIKey is HHNDUDMIJVGMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2O2/c1-13-12-25-22-20-17(16-7-4-5-8-18(16)21(22)24-13)9-6-10-19(20)23(25)26-14(2)11-15(3)27-23/h4-12,14H,1-3H3/q+1.
What are the key properties of 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine]?
3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine] has a molecular weight of 355.42 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4',6'-trimethylspiro[4-aza-1-azoniapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene-19,2'-4H-1,3-dioxine] is sourced from PubChem (CID 58489717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).