20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene

C28H33N2O+ — CID 18724050

IUPAC20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(C)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2
InChIInChI=1S/C28H33N2O/c1-9-30-24-15-26-22(13-20(24)17(2)16-28(30,6)7)18(3)21-12-19-10-11-27(4,5)29(8)23(19)14-25(21)31-26/h10-16H,9H2,1-8H3/q+1
InChIKeyQTXVPIYGLJQMGL-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.96
Rot. Bonds1

About 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene

20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene (PubChem CID 18724050) has the molecular formula C28H33N2O+ and a molecular weight of 413.59 g/mol. Its IUPAC name is 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene.

Molecular Properties

Compound Name20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene
PubChem CID18724050
Molecular FormulaC28H33N2O+
Molecular Weight413.59 g/mol
Exact Mass413.26
IUPAC Name20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(C)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2
InChIInChI=1S/C28H33N2O/c1-9-30-24-15-26-22(13-20(24)17(2)16-28(30,6)7)18(3)21-12-19-10-11-27(4,5)29(8)23(19)14-25(21)31-26/h10-16H,9H2,1-8H3/q+1
InChIKeyQTXVPIYGLJQMGL-UHFFFAOYSA-N
XLogP4.96
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene
CID 59941407
4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
CID 169436353
tert-butyl 2-[2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)imidazol-1-yl]acetate
CID 137230078
6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride
CID 53245994
6-ethoxy-1-ethyl-2,2,4-trimethylquinoline
CID 86152390
6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene
CID 58291564
acetaldehyde;methyl (Z,2E)-3-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)-2-ethylidenepent-3-enoate
CID 170590488
2,3,5-trifluoro-6-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid
CID 162450190
ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
CID 58350918
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50866877
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50866870

Frequently Asked Questions

What is the IUPAC name of 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene?
The IUPAC name of 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene (CID 18724050) is 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene.
What is the SMILES notation for 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene?
The canonical SMILES for 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(C)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2.
What is the InChIKey of 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene?
The InChIKey is QTXVPIYGLJQMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2O/c1-9-30-24-15-26-22(13-20(24)17(2)16-28(30,6)7)18(3)21-12-19-10-11-27(4,5)29(8)23(19)14-25(21)31-26/h10-16H,9H2,1-8H3/q+1.
What are the key properties of 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene?
20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene has a molecular weight of 413.59 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene is sourced from PubChem (CID 18724050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).