[dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium

C24H43N2S+ — CID 54440780

IUPAC[dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium
SMILESCCCCCCCCCCCCC(SC(N(C)C)=[N+](C)C)c1ccccc1
InChIInChI=1S/C24H43N2S/c1-6-7-8-9-10-11-12-13-14-18-21-23(22-19-16-15-17-20-22)27-24(25(2)3)26(4)5/h15-17,19-20,23H,6-14,18,21H2,1-5H3/q+1
InChIKeyWNYCYDZWMMHAIM-UHFFFAOYSA-N
MW391.69 g/mol
LogP6.96
Rot. Bonds13

About [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium

[dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium (PubChem CID 54440780) has the molecular formula C24H43N2S+ and a molecular weight of 391.69 g/mol. Its IUPAC name is [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium
PubChem CID54440780
Molecular FormulaC24H43N2S+
Molecular Weight391.69 g/mol
Exact Mass391.31
IUPAC Name[dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium
SMILESCCCCCCCCCCCCC(SC(N(C)C)=[N+](C)C)c1ccccc1
InChIInChI=1S/C24H43N2S/c1-6-7-8-9-10-11-12-13-14-18-21-23(22-19-16-15-17-20-22)27-24(25(2)3)26(4)5/h15-17,19-20,23H,6-14,18,21H2,1-5H3/q+1
InChIKeyWNYCYDZWMMHAIM-UHFFFAOYSA-N
XLogP6.96
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.69
LogP ≤ 56.96
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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Related Compounds

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CID 12794259
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N,N-dimethyl-1-phenylheptadecan-1-amine;hydrobromide
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N-ethyl-N-methylethanamine;1-phenylheptylbenzene
CID 18402602
N,N-dimethyl-1-phenylnonan-1-amine;hydrochloride
CID 173276058
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-ethoxydecylbenzene
CID 71423896
1-chlorooctan-2-ylbenzene
CID 66033446
1-phenyldecan-1-amine
CID 43175860
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium?
The IUPAC name of [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium (CID 54440780) is [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium is CCCCCCCCCCCCC(SC(N(C)C)=[N+](C)C)c1ccccc1.
What is the InChIKey of [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium?
The InChIKey is WNYCYDZWMMHAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N2S/c1-6-7-8-9-10-11-12-13-14-18-21-23(22-19-16-15-17-20-22)27-24(25(2)3)26(4)5/h15-17,19-20,23H,6-14,18,21H2,1-5H3/q+1.
What are the key properties of [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium?
[dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium has a molecular weight of 391.69 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium is sourced from PubChem (CID 54440780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).