CID 58273239

C25H24Br2N3O3+ — CID 58273239

IUPAC—
SMILES[CH]CCN(CC(=O)N/[N+](=C/c1cc(Br)c(O)c(Br)c1O)CC[CH])c1ccc2ccccc2c1
InChIInChI=1S/C25H23Br2N3O3/c1-3-11-29(20-10-9-17-7-5-6-8-18(17)13-20)16-22(31)28-30(12-4-2)15-19-14-21(26)25(33)23(27)24(19)32/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,28,31,32,33)/p+1
InChIKeyPVXGVAXBTAJVFH-UHFFFAOYSA-O
MW574.29 g/mol
LogP4.95
Rot. Bonds9

About CID 58273239

CID 58273239 (PubChem CID 58273239) has the molecular formula C25H24Br2N3O3+ and a molecular weight of 574.29 g/mol.

Molecular Properties

Compound NameCID 58273239
PubChem CID58273239
Molecular FormulaC25H24Br2N3O3+
Molecular Weight574.29 g/mol
Exact Mass572.02
IUPAC Name—
SMILES[CH]CCN(CC(=O)N/[N+](=C/c1cc(Br)c(O)c(Br)c1O)CC[CH])c1ccc2ccccc2c1
InChIInChI=1S/C25H23Br2N3O3/c1-3-11-29(20-10-9-17-7-5-6-8-18(17)13-20)16-22(31)28-30(12-4-2)15-19-14-21(26)25(33)23(27)24(19)32/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,28,31,32,33)/p+1
InChIKeyPVXGVAXBTAJVFH-UHFFFAOYSA-O
XLogP4.95
TPSA75.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.29
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 58273239?
The IUPAC name of CID 58273239 (CID 58273239) is not available.
What is the SMILES notation for CID 58273239?
The canonical SMILES for CID 58273239 is [CH]CCN(CC(=O)N/[N+](=C/c1cc(Br)c(O)c(Br)c1O)CC[CH])c1ccc2ccccc2c1.
What is the InChIKey of CID 58273239?
The InChIKey is PVXGVAXBTAJVFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23Br2N3O3/c1-3-11-29(20-10-9-17-7-5-6-8-18(17)13-20)16-22(31)28-30(12-4-2)15-19-14-21(26)25(33)23(27)24(19)32/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,28,31,32,33)/p+1.
What are the key properties of CID 58273239?
CID 58273239 has a molecular weight of 574.29 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58273239 is sourced from PubChem (CID 58273239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).