N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium

C10H24N2O3S — CID 67091120

IUPACN-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.CCNS(=O)(=O)[O-]
InChIInChI=1S/C8H18N.C2H7NO3S/c1-3-6-9(2)7-4-5-8-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;3H,2H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyOULUJQMFEMNGLY-UHFFFAOYSA-M
MW252.38 g/mol
LogP0.69
Rot. Bonds4

About N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium

N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium (PubChem CID 67091120) has the molecular formula C10H24N2O3S and a molecular weight of 252.38 g/mol. Its IUPAC name is N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound NameN-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium
PubChem CID67091120
Molecular FormulaC10H24N2O3S
Molecular Weight252.38 g/mol
Exact Mass252.15
IUPAC NameN-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.CCNS(=O)(=O)[O-]
InChIInChI=1S/C8H18N.C2H7NO3S/c1-3-6-9(2)7-4-5-8-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;3H,2H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyOULUJQMFEMNGLY-UHFFFAOYSA-M
XLogP0.69
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium?
The IUPAC name of N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium (CID 67091120) is N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium.
What is the SMILES notation for N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium?
The canonical SMILES for N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium is CCC[N+]1(C)CCCC1.CCNS(=O)(=O)[O-].
What is the InChIKey of N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium?
The InChIKey is OULUJQMFEMNGLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N.C2H7NO3S/c1-3-6-9(2)7-4-5-8-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;3H,2H2,1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium?
N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium has a molecular weight of 252.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfamate;1-methyl-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 67091120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).