sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate

C18H22N3NaO8S3 — CID 101364852

IUPACsodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate
SMILESO=C(CCCCC/N=C(\[O-])CCSSc1ccccn1)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na+]
InChIInChI=1S/C18H23N3O8S3.Na/c22-14(8-11-30-31-15-6-3-5-10-20-15)19-9-4-1-2-7-17(24)29-21-16(23)12-13(18(21)25)32(26,27)28;/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,22)(H,26,27,28);/q;+1/p-1
InChIKeyZAPNXDUFCQIHFS-UHFFFAOYSA-M
MW527.58 g/mol
LogP-1.99
Rot. Bonds13

About sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate

sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate (PubChem CID 101364852) has the molecular formula C18H22N3NaO8S3 and a molecular weight of 527.58 g/mol. Its IUPAC name is sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate.

Molecular Properties

Compound Namesodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate
PubChem CID101364852
Molecular FormulaC18H22N3NaO8S3
Molecular Weight527.58 g/mol
Exact Mass527.05
IUPAC Namesodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate
SMILESO=C(CCCCC/N=C(\[O-])CCSSc1ccccn1)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na+]
InChIInChI=1S/C18H23N3O8S3.Na/c22-14(8-11-30-31-15-6-3-5-10-20-15)19-9-4-1-2-7-17(24)29-21-16(23)12-13(18(21)25)32(26,27)28;/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,22)(H,26,27,28);/q;+1/p-1
InChIKeyZAPNXDUFCQIHFS-UHFFFAOYSA-M
XLogP-1.99
TPSA166.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate?
The IUPAC name of sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate (CID 101364852) is sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate.
What is the SMILES notation for sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate?
The canonical SMILES for sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate is O=C(CCCCC/N=C(\[O-])CCSSc1ccccn1)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na+].
What is the InChIKey of sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate?
The InChIKey is ZAPNXDUFCQIHFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N3O8S3.Na/c22-14(8-11-30-31-15-6-3-5-10-20-15)19-9-4-1-2-7-17(24)29-21-16(23)12-13(18(21)25)32(26,27)28;/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,22)(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate?
sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate has a molecular weight of 527.58 g/mol, XLogP of -1.99, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[6-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanimidate is sourced from PubChem (CID 101364852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).