6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C18H13N2O+ — CID 166054056

IUPAC6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILES[C-]#[N+]c1cc[n+](C)c2c1Oc1cccc3ccc(C)c-2c13
InChIInChI=1S/C18H13N2O/c1-11-7-8-12-5-4-6-14-16(12)15(11)17-18(21-14)13(19-2)9-10-20(17)3/h4-10H,1,3H3/q+1
InChIKeyHQIMITVTSUERAQ-UHFFFAOYSA-N
MW273.32 g/mol
LogP4.30
Rot. Bonds

About 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 166054056) has the molecular formula C18H13N2O+ and a molecular weight of 273.32 g/mol. Its IUPAC name is 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID166054056
Molecular FormulaC18H13N2O+
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Name6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILES[C-]#[N+]c1cc[n+](C)c2c1Oc1cccc3ccc(C)c-2c13
InChIInChI=1S/C18H13N2O/c1-11-7-8-12-5-4-6-14-16(12)15(11)17-18(21-14)13(19-2)9-10-20(17)3/h4-10H,1,3H3/q+1
InChIKeyHQIMITVTSUERAQ-UHFFFAOYSA-N
XLogP4.30
TPSA17.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

6-tert-butyl-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054205
3,16-dimethyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054811
3,16-dimethyl-6-(2,4,6-trimethylpyrimidin-5-yl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053149
3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053292
3,20-dimethyl-7-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053161
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
3,19-dimethyl-7-propan-2-yl-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 166053717
10-fluoro-3,20-dimethyl-12-oxa-3-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 166054751
N,N,3,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-amine
CID 166053366
3,24-dimethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.05,14.08,13.021,25]pentacosa-1(24),2,4,6,8(13),9,11,14,17,19,21(25),22-dodecaene
CID 166053996
7-(2,2-dimethylpropyl)-3,19-dimethyl-6,11-dioxa-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 166053815
9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166053733

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 166054056) is 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is [C-]#[N+]c1cc[n+](C)c2c1Oc1cccc3ccc(C)c-2c13.
What is the InChIKey of 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is HQIMITVTSUERAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O/c1-11-7-8-12-5-4-6-14-16(12)15(11)17-18(21-14)13(19-2)9-10-20(17)3/h4-10H,1,3H3/q+1.
What are the key properties of 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 273.32 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 166054056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).