CID 158410169

C75H101BClLiN22NaO19 — CID 158410169

About CID 158410169

CID 158410169 (PubChem CID 158410169) has the molecular formula C75H101BClLiN22NaO19 and a molecular weight of 1690.96 g/mol.

Molecular Properties

• Compound Name: CID 158410169
• PubChem CID: 158410169
• Molecular Formula: C75H101BClLiN22NaO19
• Molecular Weight: 1690.96 g/mol
• Exact Mass: 1689.75
• IUPAC Name: —
• SMILES: C.CN1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(-n3ccnn3)cc2)CC1.CN1CCNCC1.COC(=O)CC[C@H](N)C(=O)O.COC(=O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCN(C)CC1.COC(=O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)O.O=C(Cl)c1ccc(-n2ccnn2)cc1.[B].[H-].[Li+].[Na+].[OH-]
• InChI: InChI=1S/C20H26N6O4.C19H24N6O4.C15H16N4O5.C9H6ClN3O.C6H11NO4.C5H12N2.CH4.B.Li.Na.H2O.H/c1-24-11-13-25(14-12-24)20(29)17(7-8-18(27)30-2)22-19(28)15-3-5-16(6-4-15)26-10-9-21-23-26;1-23-10-12-24(13-11-23)19(29)16(6-7-17(26)27)21-18(28)14-2-4-15(5-3-14)25-9-8-20-22-25;1-24-13(20)7-6-12(15(22)23)17-14(21)10-2-4-11(5-3-10)19-9-8-16-18-19;10-9(14)7-1-3-8(4-2-7)13-6-5-11-12-13;1-11-5(8)3-2-4(7)6(9)10;1-7-4-2-6-3-5-7;;;;;;/h3-6,9-10,17H,7-8,11-14H2,1-2H3,(H,22,28);2-5,8-9,16H,6-7,10-13H2,1H3,(H,21,28)(H,26,27);2-5,8-9,12H,6-7H2,1H3,(H,17,21)(H,22,23);1-6H;4H,2-3,7H2,1H3,(H,9,10);6H,2-5H2,1H3;1H4;;;;1H2;/q;;;;;;;;2*+1;;-1/p-1/t17-;16-;12-;;4-;;;;;;;/m000.0......./s1
• InChIKey: FWXQPCPDMVNOPK-OEKHRPQASA-M
• XLogP: -4.78
• TPSA: 536.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.96
LogP ≤ 5	-4.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158410169?

The IUPAC name of CID 158410169 (CID 158410169) is not available.

What is the SMILES notation for CID 158410169?

The canonical SMILES for CID 158410169 is C.CN1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(-n3ccnn3)cc2)CC1.CN1CCNCC1.COC(=O)CC[C@H](N)C(=O)O.COC(=O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCN(C)CC1.COC(=O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)O.O=C(Cl)c1ccc(-n2ccnn2)cc1.[B].[H-].[Li+].[Na+].[OH-].

What is the InChIKey of CID 158410169?

The InChIKey is FWXQPCPDMVNOPK-OEKHRPQASA-M. The full InChI is InChI=1S/C20H26N6O4.C19H24N6O4.C15H16N4O5.C9H6ClN3O.C6H11NO4.C5H12N2.CH4.B.Li.Na.H2O.H/c1-24-11-13-25(14-12-24)20(29)17(7-8-18(27)30-2)22-19(28)15-3-5-16(6-4-15)26-10-9-21-23-26;1-23-10-12-24(13-11-23)19(29)16(6-7-17(26)27)21-18(28)14-2-4-15(5-3-14)25-9-8-20-22-25;1-24-13(20)7-6-12(15(22)23)17-14(21)10-2-4-11(5-3-10)19-9-8-16-18-19;10-9(14)7-1-3-8(4-2-7)13-6-5-11-12-13;1-11-5(8)3-2-4(7)6(9)10;1-7-4-2-6-3-5-7;;;;;;/h3-6,9-10,17H,7-8,11-14H2,1-2H3,(H,22,28);2-5,8-9,16H,6-7,10-13H2,1H3,(H,21,28)(H,26,27);2-5,8-9,12H,6-7H2,1H3,(H,17,21)(H,22,23);1-6H;4H,2-3,7H2,1H3,(H,9,10);6H,2-5H2,1H3;1H4;;;;1H2;/q;;;;;;;;2*+1;;-1/p-1/t17-;16-;12-;;4-;;;;;;;/m000.0......./s1.

What are the key properties of CID 158410169?

CID 158410169 has a molecular weight of 1690.96 g/mol, XLogP of -4.78, 27 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158410169 is sourced from PubChem (CID 158410169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).