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

C19H12N3OS+ — CID 164723343

IUPAC14-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
SMILES[C-]#[N+]c1sc2nc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3
InChIInChI=1S/C19H12N3OS/c1-10-12-7-5-4-6-11(12)8-13-14(10)16-15-17(23-13)19(20-2)24-18(15)21-9-22(16)3/h4-9H,1,3H3/q+1
InChIKeyILSLRVFRTGEPTJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.91
Rot. Bonds

About 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

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 (PubChem CID 164723343) has the molecular formula C19H12N3OS+ and a molecular weight of 330.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID164723343
Molecular FormulaC19H12N3OS+
Molecular Weight330.39 g/mol
Exact Mass330.07
IUPAC Name14-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
SMILES[C-]#[N+]c1sc2nc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3
InChIInChI=1S/C19H12N3OS/c1-10-12-7-5-4-6-11(12)8-13-14(10)16-15-17(23-13)19(20-2)24-18(15)21-9-22(16)3/h4-9H,1,3H3/q+1
InChIKeyILSLRVFRTGEPTJ-UHFFFAOYSA-N
XLogP4.91
TPSA30.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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
14-(isocyanomethyl)-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 164723119
15-isocyano-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166496776
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
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
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
16-cyclopentyl-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732513
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
3,16,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722510
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
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
15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1sc2nc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3.
What is the InChIKey of 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?
The InChIKey is ILSLRVFRTGEPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N3OS/c1-10-12-7-5-4-6-11(12)8-13-14(10)16-15-17(23-13)19(20-2)24-18(15)21-9-22(16)3/h4-9H,1,3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 330.39 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164723343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).