dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium

C13H29N2S+ — CID 87895553

IUPACdimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium
SMILESCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C13H29N2S/c1-6-7-8-9-10-11-12-15(4)13(16-5)14(2)3/h6-12H2,1-5H3/q+1
InChIKeyZBZWCOFRPZLGCR-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.27
Rot. Bonds7

About dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium

dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium (PubChem CID 87895553) has the molecular formula C13H29N2S+ and a molecular weight of 245.46 g/mol. Its IUPAC name is dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium.

Molecular Properties

Compound Namedimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium
PubChem CID87895553
Molecular FormulaC13H29N2S+
Molecular Weight245.46 g/mol
Exact Mass245.20
IUPAC Namedimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium
SMILESCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C13H29N2S/c1-6-7-8-9-10-11-12-15(4)13(16-5)14(2)3/h6-12H2,1-5H3/q+1
InChIKeyZBZWCOFRPZLGCR-UHFFFAOYSA-N
XLogP3.27
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

What is the IUPAC name of dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium?
The IUPAC name of dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium (CID 87895553) is dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium.
What is the SMILES notation for dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium?
The canonical SMILES for dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium is CCCCCCCCN(C)C(SC)=[N+](C)C.
What is the InChIKey of dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium?
The InChIKey is ZBZWCOFRPZLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N2S/c1-6-7-8-9-10-11-12-15(4)13(16-5)14(2)3/h6-12H2,1-5H3/q+1.
What are the key properties of dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium?
dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium has a molecular weight of 245.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[methyl(octyl)amino]-methylsulfanylmethylidene]azanium is sourced from PubChem (CID 87895553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).