dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium

C23H49N2S+ — CID 87896653

IUPACdimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium
SMILESCCCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C23H49N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(4)23(26-5)24(2)3/h6-22H2,1-5H3/q+1
InChIKeyMLBRSQSMEILCDB-UHFFFAOYSA-N
MW385.73 g/mol
LogP7.17
Rot. Bonds17

About dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium

dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium (PubChem CID 87896653) has the molecular formula C23H49N2S+ and a molecular weight of 385.73 g/mol. Its IUPAC name is dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium.

Molecular Properties

Compound Namedimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium
PubChem CID87896653
Molecular FormulaC23H49N2S+
Molecular Weight385.73 g/mol
Exact Mass385.36
IUPAC Namedimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium
SMILESCCCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C
InChIInChI=1S/C23H49N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(4)23(26-5)24(2)3/h6-22H2,1-5H3/q+1
InChIKeyMLBRSQSMEILCDB-UHFFFAOYSA-N
XLogP7.17
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.73
LogP ≤ 57.17
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 dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium?
The IUPAC name of dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium (CID 87896653) is dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium.
What is the SMILES notation for dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium?
The canonical SMILES for dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium is CCCCCCCCCCCCCCCCCCN(C)C(SC)=[N+](C)C.
What is the InChIKey of dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium?
The InChIKey is MLBRSQSMEILCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(4)23(26-5)24(2)3/h6-22H2,1-5H3/q+1.
What are the key properties of dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium?
dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium has a molecular weight of 385.73 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[methyl(octadecyl)amino]-methylsulfanylmethylidene]azanium is sourced from PubChem (CID 87896653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).