CID 158745583

C19H18ClN3NaO7S — CID 158745583

IUPAC—
SMILESO=S(=O)(O)OCCCOc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1.[Na]
InChIInChI=1S/C19H18ClN3O7S.Na/c20-13-3-4-15-14(9-13)18(21-10-12-2-5-16-17(8-12)29-11-28-16)23-19(22-15)27-6-1-7-30-31(24,25)26;/h2-5,8-9H,1,6-7,10-11H2,(H,21,22,23)(H,24,25,26);
InChIKeyIMVQITOMNSCLRO-UHFFFAOYSA-N
MW490.88 g/mol
LogP2.83
Rot. Bonds9

About CID 158745583

CID 158745583 (PubChem CID 158745583) has the molecular formula C19H18ClN3NaO7S and a molecular weight of 490.88 g/mol.

Molecular Properties

Compound NameCID 158745583
PubChem CID158745583
Molecular FormulaC19H18ClN3NaO7S
Molecular Weight490.88 g/mol
Exact Mass490.05
IUPAC Name—
SMILESO=S(=O)(O)OCCCOc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1.[Na]
InChIInChI=1S/C19H18ClN3O7S.Na/c20-13-3-4-15-14(9-13)18(21-10-12-2-5-16-17(8-12)29-11-28-16)23-19(22-15)27-6-1-7-30-31(24,25)26;/h2-5,8-9H,1,6-7,10-11H2,(H,21,22,23)(H,24,25,26);
InChIKeyIMVQITOMNSCLRO-UHFFFAOYSA-N
XLogP2.83
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 158745583?
The IUPAC name of CID 158745583 (CID 158745583) is not available.
What is the SMILES notation for CID 158745583?
The canonical SMILES for CID 158745583 is O=S(=O)(O)OCCCOc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1.[Na].
What is the InChIKey of CID 158745583?
The InChIKey is IMVQITOMNSCLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O7S.Na/c20-13-3-4-15-14(9-13)18(21-10-12-2-5-16-17(8-12)29-11-28-16)23-19(22-15)27-6-1-7-30-31(24,25)26;/h2-5,8-9H,1,6-7,10-11H2,(H,21,22,23)(H,24,25,26);.
What are the key properties of CID 158745583?
CID 158745583 has a molecular weight of 490.88 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158745583 is sourced from PubChem (CID 158745583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).