CID 58250200

C32H35B2N4O6+2 — CID 58250200

IUPAC—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C32H33B2N4O6/c1-23(2)31(39)35-14-8-15-36-32(40)28-17-27(21-38(22-28)19-25-9-3-5-12-29(25)34(42)43)24-11-7-16-37(18-24)20-26-10-4-6-13-30(26)44-33-41/h3-7,9-13,16-18,21-22,41-43H,1,8,14-15,19-20H2,2H3/p+2
InChIKeyXIAJGRPENGCQDX-UHFFFAOYSA-P
MW593.28 g/mol
LogP0.42
Rot. Bonds14

About CID 58250200

CID 58250200 (PubChem CID 58250200) has the molecular formula C32H35B2N4O6+2 and a molecular weight of 593.28 g/mol.

Molecular Properties

Compound NameCID 58250200
PubChem CID58250200
Molecular FormulaC32H35B2N4O6+2
Molecular Weight593.28 g/mol
Exact Mass593.27
IUPAC Name—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C32H33B2N4O6/c1-23(2)31(39)35-14-8-15-36-32(40)28-17-27(21-38(22-28)19-25-9-3-5-12-29(25)34(42)43)24-11-7-16-37(18-24)20-26-10-4-6-13-30(26)44-33-41/h3-7,9-13,16-18,21-22,41-43H,1,8,14-15,19-20H2,2H3/p+2
InChIKeyXIAJGRPENGCQDX-UHFFFAOYSA-P
XLogP0.42
TPSA135.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.28
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58250200?
The IUPAC name of CID 58250200 (CID 58250200) is not available.
What is the SMILES notation for CID 58250200?
The canonical SMILES for CID 58250200 is C=C(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1.
What is the InChIKey of CID 58250200?
The InChIKey is XIAJGRPENGCQDX-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H33B2N4O6/c1-23(2)31(39)35-14-8-15-36-32(40)28-17-27(21-38(22-28)19-25-9-3-5-12-29(25)34(42)43)24-11-7-16-37(18-24)20-26-10-4-6-13-30(26)44-33-41/h3-7,9-13,16-18,21-22,41-43H,1,8,14-15,19-20H2,2H3/p+2.
What are the key properties of CID 58250200?
CID 58250200 has a molecular weight of 593.28 g/mol, XLogP of 0.42, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58250200 is sourced from PubChem (CID 58250200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).