N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine

C22H47NS — CID 144729594

IUPACN-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine
SMILESCCCCCCCCCCCCSCCN(C)CC(C)C(C)CC
InChIInChI=1S/C22H47NS/c1-6-8-9-10-11-12-13-14-15-16-18-24-19-17-23(5)20-22(4)21(3)7-2/h21-22H,6-20H2,1-5H3
InChIKeyVHFPXKHNKKAISH-UHFFFAOYSA-N
MW357.69 g/mol
LogP7.25
Rot. Bonds18

About N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine

N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine (PubChem CID 144729594) has the molecular formula C22H47NS and a molecular weight of 357.69 g/mol. Its IUPAC name is N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine.

Molecular Properties

Compound NameN-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine
PubChem CID144729594
Molecular FormulaC22H47NS
Molecular Weight357.69 g/mol
Exact Mass357.34
IUPAC NameN-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine
SMILESCCCCCCCCCCCCSCCN(C)CC(C)C(C)CC
InChIInChI=1S/C22H47NS/c1-6-8-9-10-11-12-13-14-15-16-18-24-19-17-23(5)20-22(4)21(3)7-2/h21-22H,6-20H2,1-5H3
InChIKeyVHFPXKHNKKAISH-UHFFFAOYSA-N
XLogP7.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.69
LogP ≤ 57.25
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
1-[Ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate
CID 87966798
2-methylnonane;N-methyl-N-propylpropan-1-amine;1-propylsulfanylpropane
CID 91482705
N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine
CID 123345204
N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine
CID 123724327
N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine
CID 123828036
1-(2-Ethyl-5-methylsulfanylpentyl)azonane
CID 134341886
(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine
CID 134570467

Frequently Asked Questions

What is the IUPAC name of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine?
The IUPAC name of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine (CID 144729594) is N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine.
What is the SMILES notation for N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine?
The canonical SMILES for N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine is CCCCCCCCCCCCSCCN(C)CC(C)C(C)CC.
What is the InChIKey of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine?
The InChIKey is VHFPXKHNKKAISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NS/c1-6-8-9-10-11-12-13-14-15-16-18-24-19-17-23(5)20-22(4)21(3)7-2/h21-22H,6-20H2,1-5H3.
What are the key properties of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine?
N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine has a molecular weight of 357.69 g/mol, XLogP of 7.25, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine is sourced from PubChem (CID 144729594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).