N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine

C35H74N2S2 — CID 118643400

IUPACN',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine
SMILESCCCCCCCCCCCCSCCCN(CCCSCCCCCCCCCCCC)CCCN(C)C
InChIInChI=1S/C35H74N2S2/c1-5-7-9-11-13-15-17-19-21-23-32-38-34-26-30-37(29-25-28-36(3)4)31-27-35-39-33-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3
InChIKeyXLMSFFHRZUJFTC-UHFFFAOYSA-N
MW587.13 g/mol
LogP11.33
Rot. Bonds34

About N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine

N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine (PubChem CID 118643400) has the molecular formula C35H74N2S2 and a molecular weight of 587.13 g/mol. Its IUPAC name is N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine
PubChem CID118643400
Molecular FormulaC35H74N2S2
Molecular Weight587.13 g/mol
Exact Mass586.53
IUPAC NameN',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine
SMILESCCCCCCCCCCCCSCCCN(CCCSCCCCCCCCCCCC)CCCN(C)C
InChIInChI=1S/C35H74N2S2/c1-5-7-9-11-13-15-17-19-21-23-32-38-34-26-30-37(29-25-28-36(3)4)31-27-35-39-33-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3
InChIKeyXLMSFFHRZUJFTC-UHFFFAOYSA-N
XLogP11.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[3-(dimethylamino)propylsulfanyl]ethylsulfanyl]ethylsulfanyl]-N,N-dimethylpropan-1-amine
CID 21133537
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
N,N-dimethyl-N',N'-dipropylpropane-1,3-diamine
CID 89150859

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine (CID 118643400) is N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine is CCCCCCCCCCCCSCCCN(CCCSCCCCCCCCCCCC)CCCN(C)C.
What is the InChIKey of N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine?
The InChIKey is XLMSFFHRZUJFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74N2S2/c1-5-7-9-11-13-15-17-19-21-23-32-38-34-26-30-37(29-25-28-36(3)4)31-27-35-39-33-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3.
What are the key properties of N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine?
N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine has a molecular weight of 587.13 g/mol, XLogP of 11.33, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 118643400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).