CID 157112334

C49H102BN5O14 — CID 157112334

About CID 157112334

CID 157112334 (PubChem CID 157112334) has the molecular formula C49H102BN5O14 and a molecular weight of 996.19 g/mol.

Molecular Properties

• Compound Name: CID 157112334
• PubChem CID: 157112334
• Molecular Formula: C49H102BN5O14
• Molecular Weight: 996.19 g/mol
• Exact Mass: 995.75
• IUPAC Name: —
• SMILES: C.C.C.C.CC.CC.CC.CCC(=O)CCOCCOCCOCCOCCCC(=O)C(CCCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCONC.[B]C
• InChI: InChI=1S/C38H65N5O14.3C2H6.CH3B.4CH4/c1-3-31(44)12-19-53-24-26-56-28-27-55-25-23-51-18-6-8-33(45)32(42-36(48)14-21-54-29-30-57-39-2)7-4-5-15-40-35(47)13-20-52-22-16-41-34(46)11-17-43-37(49)9-10-38(43)50;4*1-2;;;;/h9-10,32,39H,3-8,11-30H2,1-2H3,(H,40,47)(H,41,46)(H,42,48);3*1-2H3;1H3;4*1H4
• InChIKey: ABPLCPMLRFADNS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 235.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.19
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157112334?

The IUPAC name of CID 157112334 (CID 157112334) is not available.

What is the SMILES notation for CID 157112334?

The canonical SMILES for CID 157112334 is C.C.C.C.CC.CC.CC.CCC(=O)CCOCCOCCOCCOCCCC(=O)C(CCCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCONC.[B]C.

What is the InChIKey of CID 157112334?

The InChIKey is ABPLCPMLRFADNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N5O14.3C2H6.CH3B.4CH4/c1-3-31(44)12-19-53-24-26-56-28-27-55-25-23-51-18-6-8-33(45)32(42-36(48)14-21-54-29-30-57-39-2)7-4-5-15-40-35(47)13-20-52-22-16-41-34(46)11-17-43-37(49)9-10-38(43)50;4*1-2;;;;/h9-10,32,39H,3-8,11-30H2,1-2H3,(H,40,47)(H,41,46)(H,42,48);3*1-2H3;1H3;4*1H4.

What are the key properties of CID 157112334?

CID 157112334 has a molecular weight of 996.19 g/mol, XLogP of 5.76, 40 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157112334 is sourced from PubChem (CID 157112334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).