2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene

C22H32N+ — CID 123158765

IUPAC2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene
SMILESC=C1C=CC2=C3C(C)=[N+](C=CC(C)(C)C13)C(C)(CC)C2(C)CC
InChIInChI=1S/C22H32N/c1-9-21(7)17-12-11-15(3)19-18(17)16(4)23(22(21,8)10-2)14-13-20(19,5)6/h11-14,19H,3,9-10H2,1-2,4-8H3/q+1
InChIKeyOKBTZMBEQLGAIQ-UHFFFAOYSA-N
MW310.51 g/mol
LogP5.65
Rot. Bonds2

About 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene

2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene (PubChem CID 123158765) has the molecular formula C22H32N+ and a molecular weight of 310.51 g/mol. Its IUPAC name is 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene.

Molecular Properties

Compound Name2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene
PubChem CID123158765
Molecular FormulaC22H32N+
Molecular Weight310.51 g/mol
Exact Mass310.25
IUPAC Name2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene
SMILESC=C1C=CC2=C3C(C)=[N+](C=CC(C)(C)C13)C(C)(CC)C2(C)CC
InChIInChI=1S/C22H32N/c1-9-21(7)17-12-11-15(3)19-18(17)16(4)23(22(21,8)10-2)14-13-20(19,5)6/h11-14,19H,3,9-10H2,1-2,4-8H3/q+1
InChIKeyOKBTZMBEQLGAIQ-UHFFFAOYSA-N
XLogP5.65
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene with MolForge

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Related Compounds

4-Ethenyl-2-[(6-ethenyl-4-ethylidene-5-prop-2-enylidene-2-pyridinyl)methyl]-1,2,3,3-tetramethyl-5-prop-1-enyl-6-prop-1-en-2-ylpyridin-1-ium
CID 123169263
5-Tert-butylhepta-3,5-dien-2-ylidene-(4-ethyl-3-methyl-5-methylidenehept-6-en-3-yl)-methylazanium
CID 123448283
6-But-1-en-2-yl-1,2,2,3,3,4-hexamethyl-5-prop-1-enylpyridin-1-ium
CID 123681175
6-Ethenyl-1,2,2,3,3,4-hexamethyl-5-prop-1-enylpyridin-1-ium
CID 123781108
2-[(2Z,4E,10Z,12E,15E,17Z)-7,7,8,13,15-pentamethyl-12-(2-methylcyclohepta-1,3,5,6-tetraen-1-yl)icosa-2,4,10,12,15,17,19-heptaen-5-yl]-3,4-dihydropyridine
CID 132235494
(6Z)-6-(4,4-dimethyl-2-methylidenehexylidene)-3-(2,2-dimethylpropyl)-N-ethenylcyclohexa-2,4-dien-1-imine
CID 134266799
Ethane;2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)-4a,8a-dihydroisoquinolin-2-ium
CID 145473354
3,4-Dimethyl-7-azatricyclo[9.4.0.01,6]pentadeca-2,4,6,8,10,12-hexaene
CID 153889453
4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium
CID 155684064

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene?
The IUPAC name of 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene (CID 123158765) is 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene.
What is the SMILES notation for 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene?
The canonical SMILES for 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene is C=C1C=CC2=C3C(C)=[N+](C=CC(C)(C)C13)C(C)(CC)C2(C)CC.
What is the InChIKey of 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene?
The InChIKey is OKBTZMBEQLGAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N/c1-9-21(7)17-12-11-15(3)19-18(17)16(4)23(22(21,8)10-2)14-13-20(19,5)6/h11-14,19H,3,9-10H2,1-2,4-8H3/q+1.
What are the key properties of 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene?
2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene has a molecular weight of 310.51 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene is sourced from PubChem (CID 123158765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).