benzyl(triethyl)azanium;N,N-diethylcarbamodithioate

C18H32N2S2 — CID 29693

IUPACbenzyl(triethyl)azanium;N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)[S-].CC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C13H22N.C5H11NS2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-3-6(4-2)5(7)8/h7-11H,4-6,12H2,1-3H3;3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyMTEQFQLDZYXTDV-UHFFFAOYSA-M
MW340.60 g/mol
LogP4.22
Rot. Bonds7

About benzyl(triethyl)azanium;N,N-diethylcarbamodithioate

benzyl(triethyl)azanium;N,N-diethylcarbamodithioate (PubChem CID 29693) has the molecular formula C18H32N2S2 and a molecular weight of 340.60 g/mol. Its IUPAC name is benzyl(triethyl)azanium;N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium;N,N-diethylcarbamodithioate
PubChem CID29693
Molecular FormulaC18H32N2S2
Molecular Weight340.60 g/mol
Exact Mass340.20
IUPAC Namebenzyl(triethyl)azanium;N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)[S-].CC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C13H22N.C5H11NS2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-3-6(4-2)5(7)8/h7-11H,4-6,12H2,1-3H3;3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyMTEQFQLDZYXTDV-UHFFFAOYSA-M
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
Pargyline
CID 4688
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
Benzyltrimethylammonium chloride
CID 5963
Benzyldimethyltetradecylammonium chloride
CID 8755
Benzododecinium Bromide
CID 23705
N,N-Dimethylbenzylamine
CID 7681
Benzyltrimethylammonium hydroxide
CID 66854
Benzyl triethylammonium chloride
CID 66133
Benzyltrimethylammonium methoxide
CID 8504

Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium;N,N-diethylcarbamodithioate?
The IUPAC name of benzyl(triethyl)azanium;N,N-diethylcarbamodithioate (CID 29693) is benzyl(triethyl)azanium;N,N-diethylcarbamodithioate.
What is the SMILES notation for benzyl(triethyl)azanium;N,N-diethylcarbamodithioate?
The canonical SMILES for benzyl(triethyl)azanium;N,N-diethylcarbamodithioate is CCN(CC)C(=S)[S-].CC[N+](CC)(CC)Cc1ccccc1.
What is the InChIKey of benzyl(triethyl)azanium;N,N-diethylcarbamodithioate?
The InChIKey is MTEQFQLDZYXTDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C5H11NS2/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-3-6(4-2)5(7)8/h7-11H,4-6,12H2,1-3H3;3-4H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of benzyl(triethyl)azanium;N,N-diethylcarbamodithioate?
benzyl(triethyl)azanium;N,N-diethylcarbamodithioate has a molecular weight of 340.60 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium;N,N-diethylcarbamodithioate is sourced from PubChem (CID 29693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).