CID 158329791

C₃₈H₅₄BN₄O₇ — CID 158329791

About CID 158329791

CID 158329791 (PubChem CID 158329791) has the molecular formula C₃₈H₅₄BN₄O₇ and a molecular weight of 689.68 g/mol.

Molecular Properties

• Compound Name: CID 158329791
• PubChem CID: 158329791
• Molecular Formula: C₃₈H₅₄BN₄O₇
• Molecular Weight: 689.68 g/mol
• Exact Mass: 689.41
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCCN2Cc1ccccc1.[B]
• InChI: InChI=1S/C19H26N2O4.C19H28N2O3.B/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14;1-19(2,3)24-18(22)21-10-9-16-17(14-21)23-12-11-20(16)13-15-7-5-4-6-8-15;/h4-8,15-16H,9-13H2,1-3H3;4-8,16-17H,9-14H2,1-3H3;/t15-,16-;16-,17-;/m00./s1
• InChIKey: HZVBJGUAZCXPLH-YGPROGCQSA-N
• XLogP: 4.94
• TPSA: 101.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158329791?

The IUPAC name of CID 158329791 (CID 158329791) is not available.

What is the SMILES notation for CID 158329791?

The canonical SMILES for CID 158329791 is CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCCN2Cc1ccccc1.[B].

What is the InChIKey of CID 158329791?

The InChIKey is HZVBJGUAZCXPLH-YGPROGCQSA-N. The full InChI is InChI=1S/C19H26N2O4.C19H28N2O3.B/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14;1-19(2,3)24-18(22)21-10-9-16-17(14-21)23-12-11-20(16)13-15-7-5-4-6-8-15;/h4-8,15-16H,9-13H2,1-3H3;4-8,16-17H,9-14H2,1-3H3;/t15-,16-;16-,17-;/m00./s1.

What are the key properties of CID 158329791?

CID 158329791 has a molecular weight of 689.68 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158329791 is sourced from PubChem (CID 158329791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158329791 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.