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

C22H47N2S+ — CID 87897215

IUPAC[[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C22H47N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4)22(25-5)23(2)3/h6-21H2,1-5H3/q+1
InChIKeyAVKYIKQDLCPNCP-UHFFFAOYSA-N
MW371.70 g/mol
LogP6.78
Rot. Bonds16

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

[[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (PubChem CID 87897215) has the molecular formula C22H47N2S+ and a molecular weight of 371.70 g/mol. Its IUPAC name is [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.

Molecular Properties

Compound Name[[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
PubChem CID87897215
Molecular FormulaC22H47N2S+
Molecular Weight371.70 g/mol
Exact Mass371.35
IUPAC Name[[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C22H47N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4)22(25-5)23(2)3/h6-21H2,1-5H3/q+1
InChIKeyAVKYIKQDLCPNCP-UHFFFAOYSA-N
XLogP6.78
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.70
LogP ≤ 56.78
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 [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The IUPAC name of [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (CID 87897215) is [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.
What is the SMILES notation for [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The canonical SMILES for [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is CCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C.
What is the InChIKey of [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The InChIKey is AVKYIKQDLCPNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4)22(25-5)23(2)3/h6-21H2,1-5H3/q+1.
What are the key properties of [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
[[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium has a molecular weight of 371.70 g/mol, XLogP of 6.78, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[heptadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is sourced from PubChem (CID 87897215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).