CID 153342190

C₁₇H₁₈BClN₂O₈P+ — CID 153342190

About CID 153342190

CID 153342190 (PubChem CID 153342190) has the molecular formula C₁₇H₁₈BClN₂O₈P+ and a molecular weight of 455.58 g/mol.

Molecular Properties

• Compound Name: CID 153342190
• PubChem CID: 153342190
• Molecular Formula: C₁₇H₁₈BClN₂O₈P+
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.06
• IUPAC Name: —
• SMILES: [B]C(O)(O[P+]1(O)OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C17H17BClN2O8P/c1-9-7-21(16(23)20-15(9)22)14-5-4-13(27-14)17(18,24)29-30(25)26-8-10-6-11(19)2-3-12(10)28-30/h2-3,6-7,13-14,24-25H,4-5,8H2,1H3/p+1
• InChIKey: IZRQDXTUJRBMAG-UHFFFAOYSA-O
• XLogP: 1.29
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 153342190?

The IUPAC name of CID 153342190 (CID 153342190) is not available.

What is the SMILES notation for CID 153342190?

The canonical SMILES for CID 153342190 is [B]C(O)(O[P+]1(O)OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of CID 153342190?

The InChIKey is IZRQDXTUJRBMAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BClN2O8P/c1-9-7-21(16(23)20-15(9)22)14-5-4-13(27-14)17(18,24)29-30(25)26-8-10-6-11(19)2-3-12(10)28-30/h2-3,6-7,13-14,24-25H,4-5,8H2,1H3/p+1.

What are the key properties of CID 153342190?

CID 153342190 has a molecular weight of 455.58 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153342190 is sourced from PubChem (CID 153342190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153342190 — identifiers, structure, computed properties (public domain)

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