hexadecyl(trimethyl)azanium;thiocyanic acid

C20H43N2S+ — CID 88674105

IUPAChexadecyl(trimethyl)azanium;thiocyanic acid
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.N#CS
InChIInChI=1S/C19H42N.CHNS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1-3/h5-19H2,1-4H3;3H/q+1;
InChIKeyURFFAZRJBIWICG-UHFFFAOYSA-N
MW343.65 g/mol
LogP6.57
Rot. Bonds15

About hexadecyl(trimethyl)azanium;thiocyanic acid

hexadecyl(trimethyl)azanium;thiocyanic acid (PubChem CID 88674105) has the molecular formula C20H43N2S+ and a molecular weight of 343.65 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;thiocyanic acid.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;thiocyanic acid
PubChem CID88674105
Molecular FormulaC20H43N2S+
Molecular Weight343.65 g/mol
Exact Mass343.31
IUPAC Namehexadecyl(trimethyl)azanium;thiocyanic acid
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.N#CS
InChIInChI=1S/C19H42N.CHNS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1-3/h5-19H2,1-4H3;3H/q+1;
InChIKeyURFFAZRJBIWICG-UHFFFAOYSA-N
XLogP6.57
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.65
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

docosyl(trimethyl)azanium thiocyanate
CID 88674116
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885
azane;decyl(trimethyl)azanium;hydrate
CID 174762384
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(nonatetracontyl)azanium
CID 118223275
trimethyl(pentatriacontyl)azanium
CID 118223294
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;thiocyanic acid?
The IUPAC name of hexadecyl(trimethyl)azanium;thiocyanic acid (CID 88674105) is hexadecyl(trimethyl)azanium;thiocyanic acid.
What is the SMILES notation for hexadecyl(trimethyl)azanium;thiocyanic acid?
The canonical SMILES for hexadecyl(trimethyl)azanium;thiocyanic acid is CCCCCCCCCCCCCCCC[N+](C)(C)C.N#CS.
What is the InChIKey of hexadecyl(trimethyl)azanium;thiocyanic acid?
The InChIKey is URFFAZRJBIWICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.CHNS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1-3/h5-19H2,1-4H3;3H/q+1;.
What are the key properties of hexadecyl(trimethyl)azanium;thiocyanic acid?
hexadecyl(trimethyl)azanium;thiocyanic acid has a molecular weight of 343.65 g/mol, XLogP of 6.57, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;thiocyanic acid is sourced from PubChem (CID 88674105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).