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

C22H15N2O+ — CID 166496776

IUPAC15-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
SMILES[C-]#[N+]c1cc2c3c([n+](C)ccc3c1)-c1c(cc3ccccc3c1C)O2
InChIInChI=1S/C22H15N2O/c1-13-17-7-5-4-6-14(17)11-18-20(13)22-21-15(8-9-24(22)3)10-16(23-2)12-19(21)25-18/h4-12H,1,3H3/q+1
InChIKeyZDENHNLUCNGMTB-UHFFFAOYSA-N
MW323.38 g/mol
LogP5.45
Rot. Bonds

About 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

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 (PubChem CID 166496776) has the molecular formula C22H15N2O+ and a molecular weight of 323.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID166496776
Molecular FormulaC22H15N2O+
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC Name15-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
SMILES[C-]#[N+]c1cc2c3c([n+](C)ccc3c1)-c1c(cc3ccccc3c1C)O2
InChIInChI=1S/C22H15N2O/c1-13-17-7-5-4-6-14(17)11-18-20(13)22-21-15(8-9-24(22)3)10-16(23-2)12-19(21)25-18/h4-12H,1,3H3/q+1
InChIKeyZDENHNLUCNGMTB-UHFFFAOYSA-N
XLogP5.45
TPSA17.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.38
LogP ≤ 55.45
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

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
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
3,24-dimethyl-19-phenyl-12-oxa-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 168732700
15-cyclopentyl-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 164722331
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
(3,20-dimethyl-12-oxa-7-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-15-yl)-dimethyl-phenylsilane
CID 164722905
3,19-dimethyl-5,11-dioxa-19-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 164722064
16-cyclopentyl-3,24-dimethyl-12-oxa-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 168732098
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-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
CID 164722371
(3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaen-14-yl)-trimethylsilane
CID 164722859
3,23-dimethyl-18-propan-2-yl-11,15-dioxa-23-azoniahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5,7,9,12,16(24),17,19,21-undecaene
CID 164723017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc2c3c([n+](C)ccc3c1)-c1c(cc3ccccc3c1C)O2.
What is the InChIKey of 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?
The InChIKey is ZDENHNLUCNGMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2O/c1-13-17-7-5-4-6-14(17)11-18-20(13)22-21-15(8-9-24(22)3)10-16(23-2)12-19(21)25-18/h4-12H,1,3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 323.38 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166496776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).