CID 156588401

C30H28N4NaO8S2 — CID 156588401

IUPAC—
SMILESCCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na]
InChIInChI=1S/C30H28N4O8S2.Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);/b6-5+,33-31+,34-32+;
InChIKeyOUHDODLJMFAHOX-ZOAKUATHSA-N
MW659.70 g/mol
LogP7.60
Rot. Bonds12

About CID 156588401

CID 156588401 (PubChem CID 156588401) has the molecular formula C30H28N4NaO8S2 and a molecular weight of 659.70 g/mol.

Molecular Properties

Compound NameCID 156588401
PubChem CID156588401
Molecular FormulaC30H28N4NaO8S2
Molecular Weight659.70 g/mol
Exact Mass659.12
IUPAC Name—
SMILESCCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na]
InChIInChI=1S/C30H28N4O8S2.Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);/b6-5+,33-31+,34-32+;
InChIKeyOUHDODLJMFAHOX-ZOAKUATHSA-N
XLogP7.60
TPSA176.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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 156588401?
The IUPAC name of CID 156588401 (CID 156588401) is not available.
What is the SMILES notation for CID 156588401?
The canonical SMILES for CID 156588401 is CCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na].
What is the InChIKey of CID 156588401?
The InChIKey is OUHDODLJMFAHOX-ZOAKUATHSA-N. The full InChI is InChI=1S/C30H28N4O8S2.Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);/b6-5+,33-31+,34-32+;.
What are the key properties of CID 156588401?
CID 156588401 has a molecular weight of 659.70 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156588401 is sourced from PubChem (CID 156588401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).