N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine

C43H89NS2 — CID 87261801

IUPACN,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CSSCCN(C)C
InChIInChI=1S/C43H89NS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(42-46-45-41-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h43H,5-42H2,1-4H3
InChIKeyPLFFGXHSCHDVJO-UHFFFAOYSA-N
MW684.33 g/mol
LogP16.24
Rot. Bonds41

About N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine

N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine (PubChem CID 87261801) has the molecular formula C43H89NS2 and a molecular weight of 684.33 g/mol. Its IUPAC name is N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine
PubChem CID87261801
Molecular FormulaC43H89NS2
Molecular Weight684.33 g/mol
Exact Mass683.64
IUPAC NameN,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CSSCCN(C)C
InChIInChI=1S/C43H89NS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(42-46-45-41-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h43H,5-42H2,1-4H3
InChIKeyPLFFGXHSCHDVJO-UHFFFAOYSA-N
XLogP16.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.33
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 155037962
CID 155037962
CID 163268435
CID 163268435
CID 167035324
CID 167035324
CID 178747311
CID 178747311
CID 179060474
CID 179060474
CID 178747312
CID 178747312

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine (CID 87261801) is N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine is CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CSSCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine?
The InChIKey is PLFFGXHSCHDVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H89NS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(42-46-45-41-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h43H,5-42H2,1-4H3.
What are the key properties of N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine?
N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine has a molecular weight of 684.33 g/mol, XLogP of 16.24, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(2-octadecylhenicosyldisulfanyl)ethanamine is sourced from PubChem (CID 87261801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).