6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide

C30H46N2OS2 — CID 155032599

IUPAC6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
SMILESCCCN(CCC)CCNC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C30H46N2OS2/c1-3-21-32(22-4-2)23-20-31-30(33)18-12-11-17-29(35-26-28-15-9-6-10-16-28)19-24-34-25-27-13-7-5-8-14-27/h5-10,13-16,29H,3-4,11-12,17-26H2,1-2H3,(H,31,33)
InChIKeyAZLKBZINDOMLGB-UHFFFAOYSA-N
MW514.85 g/mol
LogP7.41
Rot. Bonds20

About 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide

6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide (PubChem CID 155032599) has the molecular formula C30H46N2OS2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
PubChem CID155032599
Molecular FormulaC30H46N2OS2
Molecular Weight514.85 g/mol
Exact Mass514.31
IUPAC Name6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
SMILESCCCN(CCC)CCNC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C30H46N2OS2/c1-3-21-32(22-4-2)23-20-31-30(33)18-12-11-17-29(35-26-28-15-9-6-10-16-28)19-24-34-25-27-13-7-5-8-14-27/h5-10,13-16,29H,3-4,11-12,17-26H2,1-2H3,(H,31,33)
InChIKeyAZLKBZINDOMLGB-UHFFFAOYSA-N
XLogP7.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
CID 118615180
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
N'-benzyl-N-[2-[(4,8-dioxo-10-phenyldecyl)-(3-methylbutyl)amino]ethyl]pentanediamide;ethane;methane;5-methyl-N-[2-[3-methylbutyl(4-oxooctyl)amino]ethyl]hexanamide;3-methyl-N-(3-methylbutyl)-N-propylbutan-1-amine
CID 167703709
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide?
The IUPAC name of 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide (CID 155032599) is 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide?
The canonical SMILES for 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide is CCCN(CCC)CCNC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide?
The InChIKey is AZLKBZINDOMLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2OS2/c1-3-21-32(22-4-2)23-20-31-30(33)18-12-11-17-29(35-26-28-15-9-6-10-16-28)19-24-34-25-27-13-7-5-8-14-27/h5-10,13-16,29H,3-4,11-12,17-26H2,1-2H3,(H,31,33).
What are the key properties of 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide?
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide has a molecular weight of 514.85 g/mol, XLogP of 7.41, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide is sourced from PubChem (CID 155032599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).