tetrabutylazanium;triazinane-4,5,6-trithione

C19H39N4S3+ — CID 175144598

IUPACtetrabutylazanium;triazinane-4,5,6-trithione
SMILESCCCC[N+](CCCC)(CCCC)CCCC.S=c1[nH][nH][nH]c(=S)c1=S
InChIInChI=1S/C16H36N.C3H3N3S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-2(8)4-6-5-3(1)9/h5-16H2,1-4H3;(H,6,7)(H2,4,5,8,9)/q+1;
InChIKeyODCXSRIWNMQRQZ-UHFFFAOYSA-N
MW419.75 g/mol
LogP6.86
Rot. Bonds12

About tetrabutylazanium;triazinane-4,5,6-trithione

tetrabutylazanium;triazinane-4,5,6-trithione (PubChem CID 175144598) has the molecular formula C19H39N4S3+ and a molecular weight of 419.75 g/mol. Its IUPAC name is tetrabutylazanium;triazinane-4,5,6-trithione.

Molecular Properties

Compound Nametetrabutylazanium;triazinane-4,5,6-trithione
PubChem CID175144598
Molecular FormulaC19H39N4S3+
Molecular Weight419.75 g/mol
Exact Mass419.23
IUPAC Nametetrabutylazanium;triazinane-4,5,6-trithione
SMILESCCCC[N+](CCCC)(CCCC)CCCC.S=c1[nH][nH][nH]c(=S)c1=S
InChIInChI=1S/C16H36N.C3H3N3S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-2(8)4-6-5-3(1)9/h5-16H2,1-4H3;(H,6,7)(H2,4,5,8,9)/q+1;
InChIKeyODCXSRIWNMQRQZ-UHFFFAOYSA-N
XLogP6.86
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.75
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;triazinane-4,5,6-trithione?
The IUPAC name of tetrabutylazanium;triazinane-4,5,6-trithione (CID 175144598) is tetrabutylazanium;triazinane-4,5,6-trithione.
What is the SMILES notation for tetrabutylazanium;triazinane-4,5,6-trithione?
The canonical SMILES for tetrabutylazanium;triazinane-4,5,6-trithione is CCCC[N+](CCCC)(CCCC)CCCC.S=c1[nH][nH][nH]c(=S)c1=S.
What is the InChIKey of tetrabutylazanium;triazinane-4,5,6-trithione?
The InChIKey is ODCXSRIWNMQRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C3H3N3S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-2(8)4-6-5-3(1)9/h5-16H2,1-4H3;(H,6,7)(H2,4,5,8,9)/q+1;.
What are the key properties of tetrabutylazanium;triazinane-4,5,6-trithione?
tetrabutylazanium;triazinane-4,5,6-trithione has a molecular weight of 419.75 g/mol, XLogP of 6.86, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;triazinane-4,5,6-trithione is sourced from PubChem (CID 175144598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).