CID 58122088

C30H12Li2N4O3S — CID 58122088

IUPAC—
SMILESO=S(=O)([O-])c1ccc2c3c(cccc13)-c1nc3cc4nc5c(nc4cc3nc1-2)-c1cccc2[c-]ccc-5c12.[Li+].[Li+]
InChIInChI=1S/C30H13N4O3S.2Li/c35-38(36,37)24-11-10-19-26-15(24)6-3-9-18(26)29-30(19)34-23-13-21-20(12-22(23)33-29)31-27-16-7-1-4-14-5-2-8-17(25(14)16)28(27)32-21;;/h1-3,5-13H,(H,35,36,37);;/q-1;2*+1/p-1
InChIKeyNZSIYJBJFVYSDN-UHFFFAOYSA-M
MW522.40 g/mol
LogP-0.11
Rot. Bonds1

About CID 58122088

CID 58122088 (PubChem CID 58122088) has the molecular formula C30H12Li2N4O3S and a molecular weight of 522.40 g/mol.

Molecular Properties

Compound NameCID 58122088
PubChem CID58122088
Molecular FormulaC30H12Li2N4O3S
Molecular Weight522.40 g/mol
Exact Mass522.10
IUPAC Name—
SMILESO=S(=O)([O-])c1ccc2c3c(cccc13)-c1nc3cc4nc5c(nc4cc3nc1-2)-c1cccc2[c-]ccc-5c12.[Li+].[Li+]
InChIInChI=1S/C30H13N4O3S.2Li/c35-38(36,37)24-11-10-19-26-15(24)6-3-9-18(26)29-30(19)34-23-13-21-20(12-22(23)33-29)31-27-16-7-1-4-14-5-2-8-17(25(14)16)28(27)32-21;;/h1-3,5-13H,(H,35,36,37);;/q-1;2*+1/p-1
InChIKeyNZSIYJBJFVYSDN-UHFFFAOYSA-M
XLogP-0.11
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_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 CID 58122088?
The IUPAC name of CID 58122088 (CID 58122088) is not available.
What is the SMILES notation for CID 58122088?
The canonical SMILES for CID 58122088 is O=S(=O)([O-])c1ccc2c3c(cccc13)-c1nc3cc4nc5c(nc4cc3nc1-2)-c1cccc2[c-]ccc-5c12.[Li+].[Li+].
What is the InChIKey of CID 58122088?
The InChIKey is NZSIYJBJFVYSDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H13N4O3S.2Li/c35-38(36,37)24-11-10-19-26-15(24)6-3-9-18(26)29-30(19)34-23-13-21-20(12-22(23)33-29)31-27-16-7-1-4-14-5-2-8-17(25(14)16)28(27)32-21;;/h1-3,5-13H,(H,35,36,37);;/q-1;2*+1/p-1.
What are the key properties of CID 58122088?
CID 58122088 has a molecular weight of 522.40 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58122088 is sourced from PubChem (CID 58122088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).