methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium

C14H33N3O3S — CID 87085879

IUPACmethanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium
SMILESCC/N=C(\N(CC)CC)[N+](CC)(CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C13H30N3.CH4O3S/c1-7-14-13(15(8-2)9-3)16(10-4,11-5)12-6;1-5(2,3)4/h7-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b14-13+;
InChIKeyRIXYDYYRHAICBR-IERUDJENSA-M
MW323.50 g/mol
LogP1.74
Rot. Bonds6

About methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium

methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium (PubChem CID 87085879) has the molecular formula C14H33N3O3S and a molecular weight of 323.50 g/mol. Its IUPAC name is methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium.

Molecular Properties

Compound Namemethanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium
PubChem CID87085879
Molecular FormulaC14H33N3O3S
Molecular Weight323.50 g/mol
Exact Mass323.22
IUPAC Namemethanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium
SMILESCC/N=C(\N(CC)CC)[N+](CC)(CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C13H30N3.CH4O3S/c1-7-14-13(15(8-2)9-3)16(10-4,11-5)12-6;1-5(2,3)4/h7-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b14-13+;
InChIKeyRIXYDYYRHAICBR-IERUDJENSA-M
XLogP1.74
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium?
The IUPAC name of methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium (CID 87085879) is methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium.
What is the SMILES notation for methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium?
The canonical SMILES for methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium is CC/N=C(\N(CC)CC)[N+](CC)(CC)CC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium?
The InChIKey is RIXYDYYRHAICBR-IERUDJENSA-M. The full InChI is InChI=1S/C13H30N3.CH4O3S/c1-7-14-13(15(8-2)9-3)16(10-4,11-5)12-6;1-5(2,3)4/h7-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b14-13+;.
What are the key properties of methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium?
methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium has a molecular weight of 323.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;triethyl-(N,N,N'-triethylcarbamimidoyl)azanium is sourced from PubChem (CID 87085879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).