ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium

C10H25N2O3S+ — CID 87264879

IUPACethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.CCOS(N)(=O)=O
InChIInChI=1S/C8H18N.C2H7NO3S/c1-3-6-9(2)7-4-5-8-9;1-2-6-7(3,4)5/h3-8H2,1-2H3;2H2,1H3,(H2,3,4,5)/q+1;
InChIKeyJBVOQGKEMILTSI-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.86
Rot. Bonds4

About ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium

ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium (PubChem CID 87264879) has the molecular formula C10H25N2O3S+ and a molecular weight of 253.39 g/mol. Its IUPAC name is ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Nameethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium
PubChem CID87264879
Molecular FormulaC10H25N2O3S+
Molecular Weight253.39 g/mol
Exact Mass253.16
IUPAC Nameethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.CCOS(N)(=O)=O
InChIInChI=1S/C8H18N.C2H7NO3S/c1-3-6-9(2)7-4-5-8-9;1-2-6-7(3,4)5/h3-8H2,1-2H3;2H2,1H3,(H2,3,4,5)/q+1;
InChIKeyJBVOQGKEMILTSI-UHFFFAOYSA-N
XLogP0.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium?
The IUPAC name of ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium (CID 87264879) is ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium.
What is the SMILES notation for ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium?
The canonical SMILES for ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium is CCC[N+]1(C)CCCC1.CCOS(N)(=O)=O.
What is the InChIKey of ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium?
The InChIKey is JBVOQGKEMILTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N.C2H7NO3S/c1-3-6-9(2)7-4-5-8-9;1-2-6-7(3,4)5/h3-8H2,1-2H3;2H2,1H3,(H2,3,4,5)/q+1;.
What are the key properties of ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium?
ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium has a molecular weight of 253.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfamate;1-methyl-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 87264879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).