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

C21H45N2S+ — CID 21489822

IUPAC[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C21H45N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(4)21(24-5)22(2)3/h6-20H2,1-5H3/q+1
InChIKeyPFCZLZIICRUQRD-UHFFFAOYSA-N
MW357.67 g/mol
LogP6.39
Rot. Bonds15

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

[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (PubChem CID 21489822) has the molecular formula C21H45N2S+ and a molecular weight of 357.67 g/mol. Its IUPAC name is [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.

Molecular Properties

Compound Name[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
PubChem CID21489822
Molecular FormulaC21H45N2S+
Molecular Weight357.67 g/mol
Exact Mass357.33
IUPAC Name[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C21H45N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(4)21(24-5)22(2)3/h6-20H2,1-5H3/q+1
InChIKeyPFCZLZIICRUQRD-UHFFFAOYSA-N
XLogP6.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.67
LogP ≤ 56.39
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 [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The IUPAC name of [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (CID 21489822) is [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.
What is the SMILES notation for [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The canonical SMILES for [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is CCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C.
What is the InChIKey of [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The InChIKey is PFCZLZIICRUQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(4)21(24-5)22(2)3/h6-20H2,1-5H3/q+1.
What are the key properties of [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium has a molecular weight of 357.67 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is sourced from PubChem (CID 21489822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).