CID 6330985

C32H24N6NaO10S2 — CID 6330985

IUPAC—
SMILESCOc1cc(NN=C2C=C(S(=O)(=O)O)c3cccnc3C2=O)ccc1-c1ccc(NN=C2C=C(S(=O)(=O)O)c3cccnc3C2=O)cc1OC.[Na]
InChIInChI=1S/C32H24N6O10S2.Na/c1-47-25-13-17(35-37-23-15-27(49(41,42)43)21-5-3-11-33-29(21)31(23)39)7-9-19(25)20-10-8-18(14-26(20)48-2)36-38-24-16-28(50(44,45)46)22-6-4-12-34-30(22)32(24)40;/h3-16,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);
InChIKeyAFQMAZCFUZTXHH-UHFFFAOYSA-N
MW739.70 g/mol
LogP3.57
Rot. Bonds9

About CID 6330985

CID 6330985 (PubChem CID 6330985) has the molecular formula C32H24N6NaO10S2 and a molecular weight of 739.70 g/mol.

Molecular Properties

Compound NameCID 6330985
PubChem CID6330985
Molecular FormulaC32H24N6NaO10S2
Molecular Weight739.70 g/mol
Exact Mass739.09
IUPAC Name—
SMILESCOc1cc(NN=C2C=C(S(=O)(=O)O)c3cccnc3C2=O)ccc1-c1ccc(NN=C2C=C(S(=O)(=O)O)c3cccnc3C2=O)cc1OC.[Na]
InChIInChI=1S/C32H24N6O10S2.Na/c1-47-25-13-17(35-37-23-15-27(49(41,42)43)21-5-3-11-33-29(21)31(23)39)7-9-19(25)20-10-8-18(14-26(20)48-2)36-38-24-16-28(50(44,45)46)22-6-4-12-34-30(22)32(24)40;/h3-16,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);
InChIKeyAFQMAZCFUZTXHH-UHFFFAOYSA-N
XLogP3.57
TPSA235.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.70
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 6330985?
The IUPAC name of CID 6330985 (CID 6330985) is not available.
What is the SMILES notation for CID 6330985?
The canonical SMILES for CID 6330985 is COc1cc(NN=C2C=C(S(=O)(=O)O)c3cccnc3C2=O)ccc1-c1ccc(NN=C2C=C(S(=O)(=O)O)c3cccnc3C2=O)cc1OC.[Na].
What is the InChIKey of CID 6330985?
The InChIKey is AFQMAZCFUZTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O10S2.Na/c1-47-25-13-17(35-37-23-15-27(49(41,42)43)21-5-3-11-33-29(21)31(23)39)7-9-19(25)20-10-8-18(14-26(20)48-2)36-38-24-16-28(50(44,45)46)22-6-4-12-34-30(22)32(24)40;/h3-16,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);.
What are the key properties of CID 6330985?
CID 6330985 has a molecular weight of 739.70 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330985 is sourced from PubChem (CID 6330985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).