3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene

C18H14N3OS+ — CID 164722947

IUPAC3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
SMILESCc1sc2nc[n+](C)c3c2c1Oc1cc2ncccc2c(C)c1-3
InChIInChI=1S/C18H14N3OS/c1-9-11-5-4-6-19-12(11)7-13-14(9)16-15-17(22-13)10(2)23-18(15)20-8-21(16)3/h4-8H,1-3H3/q+1
InChIKeyILELSCIAFWYTLZ-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.06
Rot. Bonds

About 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene

3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene (PubChem CID 164722947) has the molecular formula C18H14N3OS+ and a molecular weight of 320.40 g/mol. Its IUPAC name is 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene.

Molecular Properties

Compound Name3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
PubChem CID164722947
Molecular FormulaC18H14N3OS+
Molecular Weight320.40 g/mol
Exact Mass320.09
IUPAC Name3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
SMILESCc1sc2nc[n+](C)c3c2c1Oc1cc2ncccc2c(C)c1-3
InChIInChI=1S/C18H14N3OS/c1-9-11-5-4-6-19-12(11)7-13-14(9)16-15-17(22-13)10(2)23-18(15)20-8-21(16)3/h4-8H,1-3H3/q+1
InChIKeyILELSCIAFWYTLZ-UHFFFAOYSA-N
XLogP4.06
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene with MolForge

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Related Compounds

14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
CID 164722409
14-(4,4-diethylcyclohexyl)-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
CID 164722718
14-isocyano-3,19-dimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 164723343
14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 164722293
17-(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733604
trimethyl-(3,8,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)silane
CID 164723250
13-(4,4-diethylcyclohexyl)-3,18-dimethyl-7,11-dioxa-14-thia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,5,8,12,15(19),16-octaene
CID 164723517
13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene
CID 164722851
10,15-ditert-butyl-3,20-dimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722134
3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722862
2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile
CID 164723066
10-(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054846

Frequently Asked Questions

What is the IUPAC name of 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
The IUPAC name of 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene (CID 164722947) is 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene.
What is the SMILES notation for 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
The canonical SMILES for 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene is Cc1sc2nc[n+](C)c3c2c1Oc1cc2ncccc2c(C)c1-3.
What is the InChIKey of 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
The InChIKey is ILELSCIAFWYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N3OS/c1-9-11-5-4-6-19-12(11)7-13-14(9)16-15-17(22-13)10(2)23-18(15)20-8-21(16)3/h4-8H,1-3H3/q+1.
What are the key properties of 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?
3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene has a molecular weight of 320.40 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene is sourced from PubChem (CID 164722947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).