CID 135546320

C36H35N3Na2O12 — CID 135546320

IUPAC—
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)c1cccc(/N=N/c2cccc(C(=O)O)c2O)c1O.[Na].[Na]
InChIInChI=1S/C22H25NO6.C14H10N2O6.2Na/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;17-11-7(13(19)20)3-1-5-9(11)15-16-10-6-2-4-8(12(10)18)14(21)22;;/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-6,17-18H,(H,19,20)(H,21,22);;/b;16-15+;;/t16-;;;/m0.../s1
InChIKeyVFNPQNVDOZMDET-MTCVHOAUSA-N
MW747.66 g/mol
LogP5.02
Rot. Bonds9

About CID 135546320

CID 135546320 (PubChem CID 135546320) has the molecular formula C36H35N3Na2O12 and a molecular weight of 747.66 g/mol.

Molecular Properties

Compound NameCID 135546320
PubChem CID135546320
Molecular FormulaC36H35N3Na2O12
Molecular Weight747.66 g/mol
Exact Mass747.20
IUPAC Name—
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)c1cccc(/N=N/c2cccc(C(=O)O)c2O)c1O.[Na].[Na]
InChIInChI=1S/C22H25NO6.C14H10N2O6.2Na/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;17-11-7(13(19)20)3-1-5-9(11)15-16-10-6-2-4-8(12(10)18)14(21)22;;/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-6,17-18H,(H,19,20)(H,21,22);;/b;16-15+;;/t16-;;;/m0.../s1
InChIKeyVFNPQNVDOZMDET-MTCVHOAUSA-N
XLogP5.02
TPSA222.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.66
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 91872617
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CID 18397
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Frequently Asked Questions

What is the IUPAC name of CID 135546320?
The IUPAC name of CID 135546320 (CID 135546320) is not available.
What is the SMILES notation for CID 135546320?
The canonical SMILES for CID 135546320 is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)c1cccc(/N=N/c2cccc(C(=O)O)c2O)c1O.[Na].[Na].
What is the InChIKey of CID 135546320?
The InChIKey is VFNPQNVDOZMDET-MTCVHOAUSA-N. The full InChI is InChI=1S/C22H25NO6.C14H10N2O6.2Na/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;17-11-7(13(19)20)3-1-5-9(11)15-16-10-6-2-4-8(12(10)18)14(21)22;;/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-6,17-18H,(H,19,20)(H,21,22);;/b;16-15+;;/t16-;;;/m0.../s1.
What are the key properties of CID 135546320?
CID 135546320 has a molecular weight of 747.66 g/mol, XLogP of 5.02, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135546320 is sourced from PubChem (CID 135546320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).