N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine

C25H53NS — CID 170571524

IUPACN-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine
SMILESCCCCCCCCCCN(CCSCC)CC(C)CCCCCCCC
InChIInChI=1S/C25H53NS/c1-5-8-10-12-14-15-17-19-21-26(22-23-27-7-3)24-25(4)20-18-16-13-11-9-6-2/h25H,5-24H2,1-4H3
InChIKeyUCBWCGSZHUIKHH-UHFFFAOYSA-N
MW399.77 g/mol
LogP8.57
Rot. Bonds22

About N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine

N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine (PubChem CID 170571524) has the molecular formula C25H53NS and a molecular weight of 399.77 g/mol. Its IUPAC name is N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine.

Molecular Properties

Compound NameN-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine
PubChem CID170571524
Molecular FormulaC25H53NS
Molecular Weight399.77 g/mol
Exact Mass399.39
IUPAC NameN-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine
SMILESCCCCCCCCCCN(CCSCC)CC(C)CCCCCCCC
InChIInChI=1S/C25H53NS/c1-5-8-10-12-14-15-17-19-21-26(22-23-27-7-3)24-25(4)20-18-16-13-11-9-6-2/h25H,5-24H2,1-4H3
InChIKeyUCBWCGSZHUIKHH-UHFFFAOYSA-N
XLogP8.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.77
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Butylsulfanylethyl-diethyl-octadecylazanium
CID 14625663
4-Hexylsulfanylbutyl-dimethyl-octadecylazanium
CID 14625665
Dodecyl-diethyl-(5-ethylsulfanylpentyl)azanium
CID 14625669
Dodecyl-(5-ethylsulfanylpentyl)-dimethylazanium
CID 53659014
2-Butylsulfanylethyl-dimethyl-octadecylazanium
CID 53820284
4-(7-Methyloctyl)thiomorpholine
CID 59000950
4-(6-Methylheptyl)thiomorpholine
CID 59001011
1-[Ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate
CID 87966798
N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine
CID 91322949
2-methylnonane;N-methyl-N-propylpropan-1-amine;1-propylsulfanylpropane
CID 91482705
4-(9,9-Dimethyldecyl)thiomorpholine
CID 118887392
4-(11,11-Dimethyldodecyl)thiomorpholine
CID 118887408

Frequently Asked Questions

What is the IUPAC name of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine?
The IUPAC name of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine (CID 170571524) is N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine.
What is the SMILES notation for N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine?
The canonical SMILES for N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine is CCCCCCCCCCN(CCSCC)CC(C)CCCCCCCC.
What is the InChIKey of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine?
The InChIKey is UCBWCGSZHUIKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NS/c1-5-8-10-12-14-15-17-19-21-26(22-23-27-7-3)24-25(4)20-18-16-13-11-9-6-2/h25H,5-24H2,1-4H3.
What are the key properties of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine?
N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine has a molecular weight of 399.77 g/mol, XLogP of 8.57, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine is sourced from PubChem (CID 170571524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).