2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine

C24H29NS2 — CID 22463995

IUPAC2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine
SMILESCN(C)CCC1(C=C2SCCCS2)c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H29NS2/c1-25(2)15-14-24(18-23-26-16-7-17-27-23)21-10-5-3-8-19(21)12-13-20-9-4-6-11-22(20)24/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyDWJNJROMRMXZSN-UHFFFAOYSA-N
MW395.64 g/mol
LogP5.73
Rot. Bonds4

About 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine

2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine (PubChem CID 22463995) has the molecular formula C24H29NS2 and a molecular weight of 395.64 g/mol. Its IUPAC name is 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine
PubChem CID22463995
Molecular FormulaC24H29NS2
Molecular Weight395.64 g/mol
Exact Mass395.17
IUPAC Name2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine
SMILESCN(C)CCC1(C=C2SCCCS2)c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H29NS2/c1-25(2)15-14-24(18-23-26-16-7-17-27-23)21-10-5-3-8-19(21)12-13-20-9-4-6-11-22(20)24/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyDWJNJROMRMXZSN-UHFFFAOYSA-N
XLogP5.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine (CID 22463995) is 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine is CN(C)CCC1(C=C2SCCCS2)c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine?
The InChIKey is DWJNJROMRMXZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NS2/c1-25(2)15-14-24(18-23-26-16-7-17-27-23)21-10-5-3-8-19(21)12-13-20-9-4-6-11-22(20)24/h3-6,8-11,18H,7,12-17H2,1-2H3.
What are the key properties of 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine?
2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine has a molecular weight of 395.64 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dithian-2-ylidenemethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 22463995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).