14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

C20H13N2OS+ — CID 164723291

IUPAC14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
SMILES[C-]#[N+]c1sc2cc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3
InChIInChI=1S/C20H13N2OS/c1-11-13-7-5-4-6-12(13)10-14-16(11)18-17-15(8-9-22(18)3)24-20(21-2)19(17)23-14/h4-10H,1,3H3/q+1
InChIKeyRETFFSHQNBRMOF-UHFFFAOYSA-N
MW329.40 g/mol
LogP5.51
Rot. Bonds

About 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene (PubChem CID 164723291) has the molecular formula C20H13N2OS+ and a molecular weight of 329.40 g/mol. Its IUPAC name is 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.

Molecular Properties

Compound Name14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
PubChem CID164723291
Molecular FormulaC20H13N2OS+
Molecular Weight329.40 g/mol
Exact Mass329.07
IUPAC Name14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
SMILES[C-]#[N+]c1sc2cc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3
InChIInChI=1S/C20H13N2OS/c1-11-13-7-5-4-6-12(13)10-14-16(11)18-17-15(8-9-22(18)3)24-20(21-2)19(17)23-14/h4-10H,1,3H3/q+1
InChIKeyRETFFSHQNBRMOF-UHFFFAOYSA-N
XLogP5.51
TPSA17.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethoxy-12-thia-1-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaene chloride
CID 177658390
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
3,19-Dimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722904
3,9,19-Trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722998
9-Fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166053208
3,14,18,19-Tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166053451
7-Fluoro-3,14,18,19-tetramethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053667
7-Fluoro-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053980
7-Fluoro-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166054020
7-Fluoro-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166054287
4-Methyl-14-oxa-3-thia-7-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
CID 154720957

Frequently Asked Questions

What is the IUPAC name of 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
The IUPAC name of 14-isocyano-3,19-dimethyl-12-oxa-15-thia-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 164723291) is 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.
What is the SMILES notation for 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
The canonical SMILES for 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is [C-]#[N+]c1sc2cc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3.
What is the InChIKey of 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
The InChIKey is RETFFSHQNBRMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2OS/c1-11-13-7-5-4-6-12(13)10-14-16(11)18-17-15(8-9-22(18)3)24-20(21-2)19(17)23-14/h4-10H,1,3H3/q+1.
What are the key properties of 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?
14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene has a molecular weight of 329.40 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is sourced from PubChem (CID 164723291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).