2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene

C22H27N2+ — CID 91254857

IUPAC2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene
SMILESCCC1(C)Cc2c[n+]3ccc4cccc5c4c3n2C1(C)C5(C)CC
InChIInChI=1S/C22H27N2/c1-6-20(3)13-16-14-23-12-11-15-9-8-10-17-18(15)19(23)24(16)22(20,5)21(17,4)7-2/h8-12,14H,6-7,13H2,1-5H3/q+1
InChIKeyFAPFRBZWZSYGIB-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.75
Rot. Bonds2

About 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene

2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene (PubChem CID 91254857) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene.

Molecular Properties

Compound Name2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene
PubChem CID91254857
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC Name2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene
SMILESCCC1(C)Cc2c[n+]3ccc4cccc5c4c3n2C1(C)C5(C)CC
InChIInChI=1S/C22H27N2/c1-6-20(3)13-16-14-23-12-11-15-9-8-10-17-18(15)19(23)24(16)22(20,5)21(17,4)7-2/h8-12,14H,6-7,13H2,1-5H3/q+1
InChIKeyFAPFRBZWZSYGIB-UHFFFAOYSA-N
XLogP4.75
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

18,19-diethyl-18,19-dimethyl-10,20-diaza-2-azoniahexacyclo[11.7.1.02,11.03,8.04,20.017,21]henicosa-1(21),2,4,6,8,10,12,14,16-nonaene
CID 91376175
9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
CID 91116565
5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
CID 123229248
9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123968217
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Frequently Asked Questions

What is the IUPAC name of 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene?
The IUPAC name of 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene (CID 91254857) is 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene.
What is the SMILES notation for 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene?
The canonical SMILES for 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene is CCC1(C)Cc2c[n+]3ccc4cccc5c4c3n2C1(C)C5(C)CC.
What is the InChIKey of 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene?
The InChIKey is FAPFRBZWZSYGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2/c1-6-20(3)13-16-14-23-12-11-15-9-8-10-17-18(15)19(23)24(16)22(20,5)21(17,4)7-2/h8-12,14H,6-7,13H2,1-5H3/q+1.
What are the key properties of 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene?
2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene has a molecular weight of 319.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-diethyl-1,2,17-trimethyl-16-aza-6-azoniapentacyclo[11.3.1.04,16.06,15.09,14]heptadeca-4,6(15),7,9(14),10,12-hexaene is sourced from PubChem (CID 91254857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).