CID 131875715

C27H32N2NaO7S2 — CID 131875715

IUPAC—
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na]
InChIInChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);
InChIKeyVRJACOWSWUNNIL-UHFFFAOYSA-N
MW583.68 g/mol
LogP3.43
Rot. Bonds9

About CID 131875715

CID 131875715 (PubChem CID 131875715) has the molecular formula C27H32N2NaO7S2 and a molecular weight of 583.68 g/mol.

Molecular Properties

Compound NameCID 131875715
PubChem CID131875715
Molecular FormulaC27H32N2NaO7S2
Molecular Weight583.68 g/mol
Exact Mass583.15
IUPAC Name—
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na]
InChIInChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);
InChIKeyVRJACOWSWUNNIL-UHFFFAOYSA-N
XLogP3.43
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 131875715?
The IUPAC name of CID 131875715 (CID 131875715) is not available.
What is the SMILES notation for CID 131875715?
The canonical SMILES for CID 131875715 is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na].
What is the InChIKey of CID 131875715?
The InChIKey is VRJACOWSWUNNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);.
What are the key properties of CID 131875715?
CID 131875715 has a molecular weight of 583.68 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131875715 is sourced from PubChem (CID 131875715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).