N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane

C38H83NS2 — CID 144729593

IUPACN-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane
SMILESCCCCCCCCCCCCSCCN(C)CC(C)C(C)CC.CCCCS(CCCC)(CCCC)CCCC
InChIInChI=1S/C22H47NS.C16H36S/c1-6-8-9-10-11-12-13-14-15-16-18-24-19-17-23(5)20-22(4)21(3)7-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h21-22H,6-20H2,1-5H3;5-16H2,1-4H3
InChIKeyVTEIDNVZTLHBTK-UHFFFAOYSA-N
MW618.22 g/mol
LogP13.25
Rot. Bonds30

About N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane

N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane (PubChem CID 144729593) has the molecular formula C38H83NS2 and a molecular weight of 618.22 g/mol. Its IUPAC name is N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane.

Molecular Properties

Compound NameN-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane
PubChem CID144729593
Molecular FormulaC38H83NS2
Molecular Weight618.22 g/mol
Exact Mass617.60
IUPAC NameN-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane
SMILESCCCCCCCCCCCCSCCN(C)CC(C)C(C)CC.CCCCS(CCCC)(CCCC)CCCC
InChIInChI=1S/C22H47NS.C16H36S/c1-6-8-9-10-11-12-13-14-15-16-18-24-19-17-23(5)20-22(4)21(3)7-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h21-22H,6-20H2,1-5H3;5-16H2,1-4H3
InChIKeyVTEIDNVZTLHBTK-UHFFFAOYSA-N
XLogP13.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 513.25
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

1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838

Frequently Asked Questions

What is the IUPAC name of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane?
The IUPAC name of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane (CID 144729593) is N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane.
What is the SMILES notation for N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane?
The canonical SMILES for N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane is CCCCCCCCCCCCSCCN(C)CC(C)C(C)CC.CCCCS(CCCC)(CCCC)CCCC.
What is the InChIKey of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane?
The InChIKey is VTEIDNVZTLHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NS.C16H36S/c1-6-8-9-10-11-12-13-14-15-16-18-24-19-17-23(5)20-22(4)21(3)7-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h21-22H,6-20H2,1-5H3;5-16H2,1-4H3.
What are the key properties of N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane?
N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-λ4-sulfane has a molecular weight of 618.22 g/mol, XLogP of 13.25, 30 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;tetrabutyl-λ4-sulfane is sourced from PubChem (CID 144729593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).