9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene

C33H37N2+ — CID 123726906

IUPAC9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
SMILESCCC1(C)c2cccc3c4cc(C)ccc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(CC)CC
InChIInChI=1S/C33H37N2/c1-8-32(7)26-16-12-15-24-25-19-21(4)17-18-27(25)35-28(29-22(5)13-11-14-23(29)6)20-34(31(35)30(24)26)33(32,9-2)10-3/h11-20H,8-10H2,1-7H3/q+1
InChIKeyJQHKWYRTGHPOIO-UHFFFAOYSA-N
MW461.67 g/mol
LogP8.32
Rot. Bonds4

About 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene

9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene (PubChem CID 123726906) has the molecular formula C33H37N2+ and a molecular weight of 461.67 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
PubChem CID123726906
Molecular FormulaC33H37N2+
Molecular Weight461.67 g/mol
Exact Mass461.30
IUPAC Name9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
SMILESCCC1(C)c2cccc3c4cc(C)ccc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(CC)CC
InChIInChI=1S/C33H37N2/c1-8-32(7)26-16-12-15-24-25-19-21(4)17-18-27(25)35-28(29-22(5)13-11-14-23(29)6)20-34(31(35)30(24)26)33(32,9-2)10-3/h11-20H,8-10H2,1-7H3/q+1
InChIKeyJQHKWYRTGHPOIO-UHFFFAOYSA-N
XLogP8.32
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene with MolForge

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Related Compounds

9-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)-12,15-diethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,11(21),16,18-octaene
CID 123982925
9-[2,6-bis(2-methylpropyl)phenyl]-12,13-diethyl-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),14,16-octaene
CID 123808521
9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
CID 123650809
12,24,29-trimethyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 170187647
7-(2,6-dimethylphenyl)-19-oxa-8-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158604295
3-(2,6-dimethylphenyl)-7,10-dimethylimidazo[1,2-f]phenanthridine
CID 142744310
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
10,11-diethyl-3,6,10,11,17-pentamethyl-9-azoniahexacyclo[10.6.2.23,6.02,7.09,19.016,20]docosa-1,7,9(19),12,14,16(20),17-heptaene
CID 123702295
14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene
CID 91231843
7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene
CID 158216220
3-(2,6-dimethylphenyl)-2-[2-[3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-2-yl]ethyl]-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 58202889
18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
CID 123749723

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The IUPAC name of 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene (CID 123726906) is 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The canonical SMILES for 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene is CCC1(C)c2cccc3c4cc(C)ccc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(CC)CC.
What is the InChIKey of 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The InChIKey is JQHKWYRTGHPOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N2/c1-8-32(7)26-16-12-15-24-25-19-21(4)17-18-27(25)35-28(29-22(5)13-11-14-23(29)6)20-34(31(35)30(24)26)33(32,9-2)10-3/h11-20H,8-10H2,1-7H3/q+1.
What are the key properties of 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene has a molecular weight of 461.67 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene is sourced from PubChem (CID 123726906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).