dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium

C18H39N2S+ — CID 22756150

IUPACdibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium
SMILESCCCCN(CCCC)C(SC)=[N+](CCCC)CCCC
InChIInChI=1S/C18H39N2S/c1-6-10-14-19(15-11-7-2)18(21-5)20(16-12-8-3)17-13-9-4/h6-17H2,1-5H3/q+1
InChIKeyOGPMVTUSUMMNIR-UHFFFAOYSA-N
MW315.59 g/mol
LogP5.22
Rot. Bonds12

About dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium

dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium (PubChem CID 22756150) has the molecular formula C18H39N2S+ and a molecular weight of 315.59 g/mol. Its IUPAC name is dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium.

Molecular Properties

Compound Namedibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium
PubChem CID22756150
Molecular FormulaC18H39N2S+
Molecular Weight315.59 g/mol
Exact Mass315.28
IUPAC Namedibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium
SMILESCCCCN(CCCC)C(SC)=[N+](CCCC)CCCC
InChIInChI=1S/C18H39N2S/c1-6-10-14-19(15-11-7-2)18(21-5)20(16-12-8-3)17-13-9-4/h6-17H2,1-5H3/q+1
InChIKeyOGPMVTUSUMMNIR-UHFFFAOYSA-N
XLogP5.22
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-butyl-N'-cyano-N-methylcarbamimidothioate
CID 19989955
[[Hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 21489822
methyl N,N'-dimethyl-N-propylcarbamimidothioate
CID 21718287
Dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride
CID 22756149
[[Butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87807824
[[Butyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87895646
Dimethyl-[methylsulfanyl-[methyl(undecyl)amino]methylidene]azanium
CID 87895659
Dimethyl-[[methyl(nonadecyl)amino]-methylsulfanylmethylidene]azanium
CID 87896019
Dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium
CID 87896653
[[Hexyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87896744
[[Heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87897215
Dimethyl-[methylsulfanyl-[methyl(tetradecyl)amino]methylidene]azanium
CID 87897467

Frequently Asked Questions

What is the IUPAC name of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium?
The IUPAC name of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium (CID 22756150) is dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium.
What is the SMILES notation for dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium?
The canonical SMILES for dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium is CCCCN(CCCC)C(SC)=[N+](CCCC)CCCC.
What is the InChIKey of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium?
The InChIKey is OGPMVTUSUMMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N2S/c1-6-10-14-19(15-11-7-2)18(21-5)20(16-12-8-3)17-13-9-4/h6-17H2,1-5H3/q+1.
What are the key properties of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium?
dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium has a molecular weight of 315.59 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium is sourced from PubChem (CID 22756150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).