N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine

C18H39NS2 — CID 155037962

IUPACN,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine
SMILESCCCCCCC(CCCCC)CCSSCCN(C)C
InChIInChI=1S/C18H39NS2/c1-5-7-9-11-13-18(12-10-8-6-2)14-16-20-21-17-15-19(3)4/h18H,5-17H2,1-4H3
InChIKeyDIVPMYYKZNTCPB-UHFFFAOYSA-N
MW333.65 g/mol
LogP6.49
Rot. Bonds16

About N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine

N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine (PubChem CID 155037962) has the molecular formula C18H39NS2 and a molecular weight of 333.65 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine
PubChem CID155037962
Molecular FormulaC18H39NS2
Molecular Weight333.65 g/mol
Exact Mass333.25
IUPAC NameN,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine
SMILESCCCCCCC(CCCCC)CCSSCCN(C)C
InChIInChI=1S/C18H39NS2/c1-5-7-9-11-13-18(12-10-8-6-2)14-16-20-21-17-15-19(3)4/h18H,5-17H2,1-4H3
InChIKeyDIVPMYYKZNTCPB-UHFFFAOYSA-N
XLogP6.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine (CID 155037962) is N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine is CCCCCCC(CCCCC)CCSSCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine?
The InChIKey is DIVPMYYKZNTCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NS2/c1-5-7-9-11-13-18(12-10-8-6-2)14-16-20-21-17-15-19(3)4/h18H,5-17H2,1-4H3.
What are the key properties of N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine?
N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine has a molecular weight of 333.65 g/mol, XLogP of 6.49, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-pentylnonyldisulfanyl)ethanamine is sourced from PubChem (CID 155037962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).