2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine

C29H61N3S3 — CID 163268500

IUPAC2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine
SMILESCC(C)C(CCC(C)C(CCC1CCCCC1SCCN(C)C)SCCN(C)C)SCCN(C)C
InChIInChI=1S/C29H61N3S3/c1-24(2)27(33-21-18-30(4)5)16-14-25(3)28(34-22-19-31(6)7)17-15-26-12-10-11-13-29(26)35-23-20-32(8)9/h24-29H,10-23H2,1-9H3
InChIKeyYETNFSLEUAFZJY-UHFFFAOYSA-N
MW548.03 g/mol
LogP7.02
Rot. Bonds20

About 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine

2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 163268500) has the molecular formula C29H61N3S3 and a molecular weight of 548.03 g/mol. Its IUPAC name is 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine
PubChem CID163268500
Molecular FormulaC29H61N3S3
Molecular Weight548.03 g/mol
Exact Mass547.40
IUPAC Name2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine
SMILESCC(C)C(CCC(C)C(CCC1CCCCC1SCCN(C)C)SCCN(C)C)SCCN(C)C
InChIInChI=1S/C29H61N3S3/c1-24(2)27(33-21-18-30(4)5)16-14-25(3)28(34-22-19-31(6)7)17-15-26-12-10-11-13-29(26)35-23-20-32(8)9/h24-29H,10-23H2,1-9H3
InChIKeyYETNFSLEUAFZJY-UHFFFAOYSA-N
XLogP7.02
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.03
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-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-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine (CID 163268500) is 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine is CC(C)C(CCC(C)C(CCC1CCCCC1SCCN(C)C)SCCN(C)C)SCCN(C)C.
What is the InChIKey of 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is YETNFSLEUAFZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N3S3/c1-24(2)27(33-21-18-30(4)5)16-14-25(3)28(34-22-19-31(6)7)17-15-26-12-10-11-13-29(26)35-23-20-32(8)9/h24-29H,10-23H2,1-9H3.
What are the key properties of 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine?
2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 548.03 g/mol, XLogP of 7.02, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,7-bis[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonyl]cyclohexyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 163268500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).