CID 159854255

C103H146BN11NaO13 — CID 159854255

About CID 159854255

CID 159854255 (PubChem CID 159854255) has the molecular formula C103H146BN11NaO13 and a molecular weight of 1780.17 g/mol.

Molecular Properties

• Compound Name: CID 159854255
• PubChem CID: 159854255
• Molecular Formula: C103H146BN11NaO13
• Molecular Weight: 1780.17 g/mol
• Exact Mass: 1779.11
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CCN(c1cc(-c2ccc(CN3CCN(CCCCCC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc(CN3CCN(CCN)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=CCC12CC3CC(CC(C3)C1)C2.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C49H69N5O3.C36H50N6O3.C12H18O.C4H6O4.C2H3BO2.Na/c1-5-54(43-13-21-57-22-14-43)46-28-42(27-44(36(46)4)47(55)50-32-45-34(2)23-35(3)51-48(45)56)41-11-9-37(10-12-41)33-53-19-17-52(18-20-53)16-8-6-7-15-49-29-38-24-39(30-49)26-40(25-38)31-49;1-5-42(31-10-18-45-19-11-31)34-22-30(29-8-6-28(7-9-29)24-41-16-14-40(13-12-37)15-17-41)21-32(27(34)4)35(43)38-23-33-25(2)20-26(3)39-36(33)44;13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-3(5)7-8-4(2)6;1-2(4)5-3;/h9-12,23,27-28,38-40,43H,5-8,13-22,24-26,29-33H2,1-4H3,(H,50,55)(H,51,56);6-9,20-22,31H,5,10-19,23-24,37H2,1-4H3,(H,38,43)(H,39,44);2,9-11H,1,3-8H2;1-2H3;1H3;/q;;;;-1;+1
• InChIKey: YLWDCIFGOHVSLC-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 283.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.17
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159854255?

The IUPAC name of CID 159854255 (CID 159854255) is not available.

What is the SMILES notation for CID 159854255?

The canonical SMILES for CID 159854255 is CC(=O)OOC(C)=O.CCN(c1cc(-c2ccc(CN3CCN(CCCCCC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc(CN3CCN(CCN)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=CCC12CC3CC(CC(C3)C1)C2.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 159854255?

The InChIKey is YLWDCIFGOHVSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69N5O3.C36H50N6O3.C12H18O.C4H6O4.C2H3BO2.Na/c1-5-54(43-13-21-57-22-14-43)46-28-42(27-44(36(46)4)47(55)50-32-45-34(2)23-35(3)51-48(45)56)41-11-9-37(10-12-41)33-53-19-17-52(18-20-53)16-8-6-7-15-49-29-38-24-39(30-49)26-40(25-38)31-49;1-5-42(31-10-18-45-19-11-31)34-22-30(29-8-6-28(7-9-29)24-41-16-14-40(13-12-37)15-17-41)21-32(27(34)4)35(43)38-23-33-25(2)20-26(3)39-36(33)44;13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-3(5)7-8-4(2)6;1-2(4)5-3;/h9-12,23,27-28,38-40,43H,5-8,13-22,24-26,29-33H2,1-4H3,(H,50,55)(H,51,56);6-9,20-22,31H,5,10-19,23-24,37H2,1-4H3,(H,38,43)(H,39,44);2,9-11H,1,3-8H2;1-2H3;1H3;/q;;;;-1;+1.

What are the key properties of CID 159854255?

CID 159854255 has a molecular weight of 1780.17 g/mol, XLogP of 12.23, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159854255 is sourced from PubChem (CID 159854255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).