bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide

C13H32BrN5S — CID 21040206

IUPACbis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide
SMILESCCN(CC)[S+](N(CC)CC)N(C)/C(=N/C)N(C)C.[Br-]
InChIInChI=1S/C13H32N5S.BrH/c1-9-17(10-2)19(18(11-3)12-4)16(8)13(14-5)15(6)7;/h9-12H2,1-8H3;1H/q+1;/p-1/b14-13+;
InChIKeySHPPSVKSZVINJG-IERUDJENSA-M
MW370.41 g/mol
LogP-1.48
Rot. Bonds7

About bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide

bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide (PubChem CID 21040206) has the molecular formula C13H32BrN5S and a molecular weight of 370.41 g/mol. Its IUPAC name is bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide.

Molecular Properties

Compound Namebis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide
PubChem CID21040206
Molecular FormulaC13H32BrN5S
Molecular Weight370.41 g/mol
Exact Mass369.16
IUPAC Namebis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide
SMILESCCN(CC)[S+](N(CC)CC)N(C)/C(=N/C)N(C)C.[Br-]
InChIInChI=1S/C13H32N5S.BrH/c1-9-17(10-2)19(18(11-3)12-4)16(8)13(14-5)15(6)7;/h9-12H2,1-8H3;1H/q+1;/p-1/b14-13+;
InChIKeySHPPSVKSZVINJG-IERUDJENSA-M
XLogP-1.48
TPSA25.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide?
The IUPAC name of bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide (CID 21040206) is bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide.
What is the SMILES notation for bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide?
The canonical SMILES for bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide is CCN(CC)[S+](N(CC)CC)N(C)/C(=N/C)N(C)C.[Br-].
What is the InChIKey of bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide?
The InChIKey is SHPPSVKSZVINJG-IERUDJENSA-M. The full InChI is InChI=1S/C13H32N5S.BrH/c1-9-17(10-2)19(18(11-3)12-4)16(8)13(14-5)15(6)7;/h9-12H2,1-8H3;1H/q+1;/p-1/b14-13+;.
What are the key properties of bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide?
bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide has a molecular weight of 370.41 g/mol, XLogP of -1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino)-[methyl-(N,N,N'-trimethylcarbamimidoyl)amino]sulfanium bromide is sourced from PubChem (CID 21040206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).