[[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium

C12H27N2S+ — CID 87896406

IUPAC[[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C12H27N2S/c1-6-7-8-9-10-11-14(4)12(15-5)13(2)3/h6-11H2,1-5H3/q+1
InChIKeyISFJRPRKXZJIMC-UHFFFAOYSA-N
MW231.43 g/mol
LogP2.88
Rot. Bonds6

About [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium

[[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (PubChem CID 87896406) has the molecular formula C12H27N2S+ and a molecular weight of 231.43 g/mol. Its IUPAC name is [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.

Molecular Properties

Compound Name[[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
PubChem CID87896406
Molecular FormulaC12H27N2S+
Molecular Weight231.43 g/mol
Exact Mass231.19
IUPAC Name[[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C12H27N2S/c1-6-7-8-9-10-11-14(4)12(15-5)13(2)3/h6-11H2,1-5H3/q+1
InChIKeyISFJRPRKXZJIMC-UHFFFAOYSA-N
XLogP2.88
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 52.88
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 [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The IUPAC name of [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (CID 87896406) is [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.
What is the SMILES notation for [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The canonical SMILES for [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is CCCCCCCN(C)C(SC)=[N+](C)C.
What is the InChIKey of [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The InChIKey is ISFJRPRKXZJIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2S/c1-6-7-8-9-10-11-14(4)12(15-5)13(2)3/h6-11H2,1-5H3/q+1.
What are the key properties of [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
[[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium has a molecular weight of 231.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[heptyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is sourced from PubChem (CID 87896406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).