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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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