1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C22H20N+ — CID 140907967

IUPAC1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCCC12c3ccccc3-c3ccc(C)c(c31)-c1c2ccc[n+]1C
InChIInChI=1S/C22H20N/c1-4-22-17-9-6-5-8-15(17)16-12-11-14(2)19(20(16)22)21-18(22)10-7-13-23(21)3/h5-13H,4H2,1-3H3/q+1
InChIKeyHWABKNYDRSNBEI-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.52
Rot. Bonds1

About 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 140907967) has the molecular formula C22H20N+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
PubChem CID140907967
Molecular FormulaC22H20N+
Molecular Weight298.41 g/mol
Exact Mass298.16
IUPAC Name1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCCC12c3ccccc3-c3ccc(C)c(c31)-c1c2ccc[n+]1C
InChIInChI=1S/C22H20N/c1-4-22-17-9-6-5-8-15(17)16-12-11-14(2)19(20(16)22)21-18(22)10-7-13-23(21)3/h5-13H,4H2,1-3H3/q+1
InChIKeyHWABKNYDRSNBEI-UHFFFAOYSA-N
XLogP4.52
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene with MolForge

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Related Compounds

1,6,9-trimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 140907972
2,9,9-trimethyl-1-(2-methylphenyl)fluorene
CID 145007121
5-deuterio-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 161312540
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
2,9,9-trimethylfluoren-1-amine
CID 142604621
1-methyl-2-(2-methylnaphthalen-1-yl)-3-phenylpyridin-1-ium
CID 172528370
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
9,9-diethyl-4-methylfluorene
CID 145474512
1,11,14,16,17-pentamethyl-14-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene;1,11,14,17-tetramethyl-14-azoniapentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaene;1,11,14,16-tetramethyl-14-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaene;1,11,14,17-tetramethyl-14-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene;11,14,19,19-tetramethyl-1-phenyl-14-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaene
CID 161378947
3-fluoro-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;4-fluoro-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;5-fluoro-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;1-methyl-4-propan-2-yl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;1-methyl-5-propan-2-yl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 159345876
9-ethyl-4,9-dimethylfluorene
CID 145360802
1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 158916879

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 140907967) is 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is CCC12c3ccccc3-c3ccc(C)c(c31)-c1c2ccc[n+]1C.
What is the InChIKey of 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The InChIKey is HWABKNYDRSNBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N/c1-4-22-17-9-6-5-8-15(17)16-12-11-14(2)19(20(16)22)21-18(22)10-7-13-23(21)3/h5-13H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 298.41 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,9-dimethyl-6-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 140907967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).