2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine

C24H34N2O2S6 — CID 25191970

IUPAC2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine
SMILESCOc1cc(SC)c(CCN(C)C)c2c1SSc1c(CCN(C)C)c(SC)cc(OC)c1SS2
InChIInChI=1S/C24H34N2O2S6/c1-25(2)11-9-15-19(29-7)13-17(27-5)23-21(15)31-34-24-18(28-6)14-20(30-8)16(10-12-26(3)4)22(24)32-33-23/h13-14H,9-12H2,1-8H3
InChIKeyVUGHCJHPVTWUAS-UHFFFAOYSA-N
MW574.95 g/mol
LogP7.27
Rot. Bonds10

About 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine

2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine (PubChem CID 25191970) has the molecular formula C24H34N2O2S6 and a molecular weight of 574.95 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine
PubChem CID25191970
Molecular FormulaC24H34N2O2S6
Molecular Weight574.95 g/mol
Exact Mass574.09
IUPAC Name2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine
SMILESCOc1cc(SC)c(CCN(C)C)c2c1SSc1c(CCN(C)C)c(SC)cc(OC)c1SS2
InChIInChI=1S/C24H34N2O2S6/c1-25(2)11-9-15-19(29-7)13-17(27-5)23-21(15)31-34-24-18(28-6)14-20(30-8)16(10-12-26(3)4)22(24)32-33-23/h13-14H,9-12H2,1-8H3
InChIKeyVUGHCJHPVTWUAS-UHFFFAOYSA-N
XLogP7.27
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.95
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine (CID 25191970) is 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine is COc1cc(SC)c(CCN(C)C)c2c1SSc1c(CCN(C)C)c(SC)cc(OC)c1SS2.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine?
The InChIKey is VUGHCJHPVTWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2S6/c1-25(2)11-9-15-19(29-7)13-17(27-5)23-21(15)31-34-24-18(28-6)14-20(30-8)16(10-12-26(3)4)22(24)32-33-23/h13-14H,9-12H2,1-8H3.
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine?
2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine has a molecular weight of 574.95 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]-4,10-dimethoxy-2,8-bis(methylsulfanyl)benzo[c][1,2,5,6]benzotetrathiocin-7-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 25191970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).