19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene

C24H26NO2S+ — CID 123514481

IUPAC19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene
SMILESCCC1(CC)Cc2c3c(cc4ccc5c6c(c[n+]1c5c24)C(C)(C)CS6)OCO3
InChIInChI=1S/C24H26NO2S/c1-5-24(6-2)10-16-19-14(9-18-21(16)27-13-26-18)7-8-15-20(19)25(24)11-17-22(15)28-12-23(17,3)4/h7-9,11H,5-6,10,12-13H2,1-4H3/q+1
InChIKeyJEFRKEFWRXISNQ-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.46
Rot. Bonds2

About 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene

19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene (PubChem CID 123514481) has the molecular formula C24H26NO2S+ and a molecular weight of 392.54 g/mol. Its IUPAC name is 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene.

Molecular Properties

Compound Name19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene
PubChem CID123514481
Molecular FormulaC24H26NO2S+
Molecular Weight392.54 g/mol
Exact Mass392.17
IUPAC Name19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene
SMILESCCC1(CC)Cc2c3c(cc4ccc5c6c(c[n+]1c5c24)C(C)(C)CS6)OCO3
InChIInChI=1S/C24H26NO2S/c1-5-24(6-2)10-16-19-14(9-18-21(16)27-13-26-18)7-8-15-20(19)25(24)11-17-22(15)28-12-23(17,3)4/h7-9,11H,5-6,10,12-13H2,1-4H3/q+1
InChIKeyJEFRKEFWRXISNQ-UHFFFAOYSA-N
XLogP5.46
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene 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

Sanguinarine
CID 5154
Sanguinarine chloride
CID 68635
Chelerythrine
CID 2703
Chelerythrine, chloride
CID 72311
Nitidine, chloride
CID 25659
Sanguinarine sulfate
CID 13394149
(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl-, nitrate (1:1)
CID 72619
Benzophenanthridinium
CID 69947340
Fagaridine
CID 177893
Avicine
CID 356657
Norsanguinarine
CID 97679
Norchelerythrine
CID 443719

Frequently Asked Questions

What is the IUPAC name of 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene?
The IUPAC name of 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene (CID 123514481) is 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene.
What is the SMILES notation for 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene?
The canonical SMILES for 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene is CCC1(CC)Cc2c3c(cc4ccc5c6c(c[n+]1c5c24)C(C)(C)CS6)OCO3.
What is the InChIKey of 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene?
The InChIKey is JEFRKEFWRXISNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NO2S/c1-5-24(6-2)10-16-19-14(9-18-21(16)27-13-26-18)7-8-15-20(19)25(24)11-17-22(15)28-12-23(17,3)4/h7-9,11H,5-6,10,12-13H2,1-4H3/q+1.
What are the key properties of 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene?
19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene has a molecular weight of 392.54 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-diethyl-15,15-dimethyl-3,5-dioxa-13-thia-18-azoniahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11,16,18(22)-heptaene is sourced from PubChem (CID 123514481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).