2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

C19H22N+ — CID 123294446

IUPAC2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESCCC12c3ccccc3-c3cccc[n+]3C1(CC)C2C
InChIInChI=1S/C19H22N/c1-4-18-14(3)19(18,5-2)20-13-9-8-12-17(20)15-10-6-7-11-16(15)18/h6-14H,4-5H2,1-3H3/q+1
InChIKeyNWPBTSSFBIOSFU-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.06
Rot. Bonds2

About 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (PubChem CID 123294446) has the molecular formula C19H22N+ and a molecular weight of 264.39 g/mol. Its IUPAC name is 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.

Molecular Properties

Compound Name2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
PubChem CID123294446
Molecular FormulaC19H22N+
Molecular Weight264.39 g/mol
Exact Mass264.17
IUPAC Name2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESCCC12c3ccccc3-c3cccc[n+]3C1(CC)C2C
InChIInChI=1S/C19H22N/c1-4-18-14(3)19(18,5-2)20-13-9-8-12-17(20)15-10-6-7-11-16(15)18/h6-14H,4-5H2,1-3H3/q+1
InChIKeyNWPBTSSFBIOSFU-UHFFFAOYSA-N
XLogP4.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene
CID 123169277
spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]
CID 142955188
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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The IUPAC name of 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (CID 123294446) is 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.
What is the SMILES notation for 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The canonical SMILES for 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is CCC12c3ccccc3-c3cccc[n+]3C1(CC)C2C.
What is the InChIKey of 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The InChIKey is NWPBTSSFBIOSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N/c1-4-18-14(3)19(18,5-2)20-13-9-8-12-17(20)15-10-6-7-11-16(15)18/h6-14H,4-5H2,1-3H3/q+1.
What are the key properties of 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene has a molecular weight of 264.39 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is sourced from PubChem (CID 123294446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).