CID 86598584

C10H18N2NaO5S — CID 86598584

IUPAC—
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(N)=O.[Na]
InChIInChI=1S/C7H13NO4S.C3H5NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3(4)5;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H2,4,5);
InChIKeyBYWDDQNISLAUPL-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.77
Rot. Bonds5

About CID 86598584

CID 86598584 (PubChem CID 86598584) has the molecular formula C10H18N2NaO5S and a molecular weight of 301.32 g/mol.

Molecular Properties

Compound NameCID 86598584
PubChem CID86598584
Molecular FormulaC10H18N2NaO5S
Molecular Weight301.32 g/mol
Exact Mass301.08
IUPAC Name—
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(N)=O.[Na]
InChIInChI=1S/C7H13NO4S.C3H5NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3(4)5;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H2,4,5);
InChIKeyBYWDDQNISLAUPL-UHFFFAOYSA-N
XLogP-0.77
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 86598584?
The IUPAC name of CID 86598584 (CID 86598584) is not available.
What is the SMILES notation for CID 86598584?
The canonical SMILES for CID 86598584 is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(N)=O.[Na].
What is the InChIKey of CID 86598584?
The InChIKey is BYWDDQNISLAUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C3H5NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3(4)5;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H2,4,5);.
What are the key properties of CID 86598584?
CID 86598584 has a molecular weight of 301.32 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86598584 is sourced from PubChem (CID 86598584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).