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

C24H24NO2+ — CID 166053815

IUPAC7-(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
SMILESCc1ccc2cccc3c2c1-c1c(c2cc(CC(C)(C)C)oc2c[n+]1C)O3
InChIInChI=1S/C24H24NO2/c1-14-9-10-15-7-6-8-18-21(15)20(14)22-23(27-18)17-11-16(12-24(2,3)4)26-19(17)13-25(22)5/h6-11,13H,12H2,1-5H3/q+1
InChIKeyCTXGJFGYLVNTQW-UHFFFAOYSA-N
MW358.46 g/mol
LogP6.08
Rot. Bonds1

About 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

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 (PubChem CID 166053815) has the molecular formula C24H24NO2+ and a molecular weight of 358.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID166053815
Molecular FormulaC24H24NO2+
Molecular Weight358.46 g/mol
Exact Mass358.18
IUPAC Name7-(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
SMILESCc1ccc2cccc3c2c1-c1c(c2cc(CC(C)(C)C)oc2c[n+]1C)O3
InChIInChI=1S/C24H24NO2/c1-14-9-10-15-7-6-8-18-21(15)20(14)22-23(27-18)17-11-16(12-24(2,3)4)26-19(17)13-25(22)5/h6-11,13H,12H2,1-5H3/q+1
InChIKeyCTXGJFGYLVNTQW-UHFFFAOYSA-N
XLogP6.08
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3,20-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-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
14-(2,2-dimethylpropyl)-3,24-dimethyl-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(24),2,4(13),5,7,9,11,14,17,19,21(25),22-dodecaene
CID 166054023
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
3,24-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-cyclopentyl-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 166053382
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
8-(4,4-diethylcyclohexyl)-3,20-dimethyl-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 166053759
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cccc3c2c1-c1c(c2cc(CC(C)(C)C)oc2c[n+]1C)O3.
What is the InChIKey of 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?
The InChIKey is CTXGJFGYLVNTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO2/c1-14-9-10-15-7-6-8-18-21(15)20(14)22-23(27-18)17-11-16(12-24(2,3)4)26-19(17)13-25(22)5/h6-11,13H,12H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 358.46 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166053815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).