3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C21H22NO+ — CID 166054690

IUPAC3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCc1cc2cccc3c2c(c1C)-c1c(cc(C(C)C)c[n+]1C)O3
InChIInChI=1S/C21H22NO/c1-12(2)16-10-18-21(22(5)11-16)19-14(4)13(3)9-15-7-6-8-17(23-18)20(15)19/h6-12H,1-5H3/q+1
InChIKeyKKXQMHJNKGVHBT-UHFFFAOYSA-N
MW304.41 g/mol
LogP5.18
Rot. Bonds1

About 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 166054690) has the molecular formula C21H22NO+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID166054690
Molecular FormulaC21H22NO+
Molecular Weight304.41 g/mol
Exact Mass304.17
IUPAC Name3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCc1cc2cccc3c2c(c1C)-c1c(cc(C(C)C)c[n+]1C)O3
InChIInChI=1S/C21H22NO/c1-12(2)16-10-18-21(22(5)11-16)19-14(4)13(3)9-15-7-6-8-17(23-18)20(15)19/h6-12H,1-5H3/q+1
InChIKeyKKXQMHJNKGVHBT-UHFFFAOYSA-N
XLogP5.18
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-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 166054062
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
3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonitrile
CID 166054021
3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 166054144
8-(isocyanomethyl)-3,19,20-trimethyl-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 166054289
3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene
CID 166053576
2,2-dimethyl-3-(3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)propanenitrile
CID 166054754
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
3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-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 166054295
6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 166053771
10-(2,2-dimethylpropyl)-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-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 166053340
10-isocyano-3,19,20-trimethyl-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 166053897

Frequently Asked Questions

What is the IUPAC name of 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 166054690) is 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is Cc1cc2cccc3c2c(c1C)-c1c(cc(C(C)C)c[n+]1C)O3.
What is the InChIKey of 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is KKXQMHJNKGVHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO/c1-12(2)16-10-18-21(22(5)11-16)19-14(4)13(3)9-15-7-6-8-17(23-18)20(15)19/h6-12H,1-5H3/q+1.
What are the key properties of 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 304.41 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 166054690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).