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

C21H45BrN2S — CID 21489821

IUPAC[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C.[Br-]
InChIInChI=1S/C21H45N2S.BrH/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;1H/q+1;/p-1
InChIKeyPXRPNMCMFVFUGL-UHFFFAOYSA-M
MW437.58 g/mol
LogP3.39
Rot. Bonds15

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

[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide (PubChem CID 21489821) has the molecular formula C21H45BrN2S and a molecular weight of 437.58 g/mol. Its IUPAC name is [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide
PubChem CID21489821
Molecular FormulaC21H45BrN2S
Molecular Weight437.58 g/mol
Exact Mass436.25
IUPAC Name[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C.[Br-]
InChIInChI=1S/C21H45N2S.BrH/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;1H/q+1;/p-1
InChIKeyPXRPNMCMFVFUGL-UHFFFAOYSA-M
XLogP3.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.39
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 bromide?
The IUPAC name of [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide (CID 21489821) is [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide.
What is the SMILES notation for [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide?
The canonical SMILES for [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide is CCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C.[Br-].
What is the InChIKey of [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide?
The InChIKey is PXRPNMCMFVFUGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H45N2S.BrH/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;1H/q+1;/p-1.
What are the key properties of [[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide?
[[hexadecyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium bromide has a molecular weight of 437.58 g/mol, XLogP of 3.39, 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 bromide is sourced from PubChem (CID 21489821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).