CID 101463568

C45H50N3O5 — CID 101463568

About CID 101463568

CID 101463568 (PubChem CID 101463568) has the molecular formula C45H50N3O5 and a molecular weight of 712.91 g/mol.

Molecular Properties

• Compound Name: CID 101463568
• PubChem CID: 101463568
• Molecular Formula: C45H50N3O5
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.38
• IUPAC Name: —
• SMILES: CCCCCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C1CC(C)(C)N([O])C(C)(C)C1)C5=O
• InChI: InChI=1S/C45H50N3O5/c1-6-7-8-9-10-11-12-13-14-15-24-46-40(49)32-20-16-28-30-18-22-34-39-35(23-19-31(37(30)39)29-17-21-33(41(46)50)38(32)36(28)29)43(52)47(42(34)51)27-25-44(2,3)48(53)45(4,5)26-27/h16-23,27H,6-15,24-26H2,1-5H3
• InChIKey: XORACLWVTDACPO-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 97.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 101463568?

The IUPAC name of CID 101463568 (CID 101463568) is not available.

What is the SMILES notation for CID 101463568?

The canonical SMILES for CID 101463568 is CCCCCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C1CC(C)(C)N([O])C(C)(C)C1)C5=O.

What is the InChIKey of CID 101463568?

The InChIKey is XORACLWVTDACPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N3O5/c1-6-7-8-9-10-11-12-13-14-15-24-46-40(49)32-20-16-28-30-18-22-34-39-35(23-19-31(37(30)39)29-17-21-33(41(46)50)38(32)36(28)29)43(52)47(42(34)51)27-25-44(2,3)48(53)45(4,5)26-27/h16-23,27H,6-15,24-26H2,1-5H3.

What are the key properties of CID 101463568?

CID 101463568 has a molecular weight of 712.91 g/mol, XLogP of 10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 101463568 is sourced from PubChem (CID 101463568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).