CID 160568395

C73H101B2Cl2K2N10O13 — CID 160568395

About CID 160568395

CID 160568395 (PubChem CID 160568395) has the molecular formula C73H101B2Cl2K2N10O13 and a molecular weight of 1497.39 g/mol.

Molecular Properties

• Compound Name: CID 160568395
• PubChem CID: 160568395
• Molecular Formula: C73H101B2Cl2K2N10O13
• Molecular Weight: 1497.39 g/mol
• Exact Mass: 1495.64
• IUPAC Name: —
• SMILES: C.CB(O)Nc1ccc(OCCN2CCOCC2)c2ccccc12.CB(O)Nc1ccc(OCCN2CCOCC2)c2ccccc12.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1.Cl.ClCCN1CCOCC1.O=CO[O-].[K+].[K]
• InChI: InChI=1S/C31H37N5O3.2C17H23BN2O3.C6H12ClNO.CH2O3.CH4.ClH.2K/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35;2*1-18(21)19-16-6-7-17(15-5-3-2-4-14(15)16)23-13-10-20-8-11-22-12-9-20;7-1-2-8-3-5-9-6-4-8;2-1-4-3;;;;/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37);2*2-7,19,21H,8-13H2,1H3;1-6H2;1,3H;1H4;1H;;/q;;;;;;;;+1/p-1
• InChIKey: FJNCKVAVWBXODD-UHFFFAOYSA-M
• XLogP: 6.81
• TPSA: 250.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.39
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160568395?

The IUPAC name of CID 160568395 (CID 160568395) is not available.

What is the SMILES notation for CID 160568395?

The canonical SMILES for CID 160568395 is C.CB(O)Nc1ccc(OCCN2CCOCC2)c2ccccc12.CB(O)Nc1ccc(OCCN2CCOCC2)c2ccccc12.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1.Cl.ClCCN1CCOCC1.O=CO[O-].[K+].[K].

What is the InChIKey of CID 160568395?

The InChIKey is FJNCKVAVWBXODD-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37N5O3.2C17H23BN2O3.C6H12ClNO.CH2O3.CH4.ClH.2K/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35;2*1-18(21)19-16-6-7-17(15-5-3-2-4-14(15)16)23-13-10-20-8-11-22-12-9-20;7-1-2-8-3-5-9-6-4-8;2-1-4-3;;;;/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37);2*2-7,19,21H,8-13H2,1H3;1-6H2;1,3H;1H4;1H;;/q;;;;;;;;+1/p-1.

What are the key properties of CID 160568395?

CID 160568395 has a molecular weight of 1497.39 g/mol, XLogP of 6.81, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160568395 is sourced from PubChem (CID 160568395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).