CID 164958264

C76H107BN14NaO5S3 — CID 164958264

About CID 164958264

CID 164958264 (PubChem CID 164958264) has the molecular formula C76H107BN14NaO5S3 and a molecular weight of 1426.79 g/mol.

Molecular Properties

• Compound Name: CID 164958264
• PubChem CID: 164958264
• Molecular Formula: C76H107BN14NaO5S3
• Molecular Weight: 1426.79 g/mol
• Exact Mass: 1425.77
• IUPAC Name: —
• SMILES: CCN(Cc1nc2cc(C3=NC[C@@H](C)CC3)ccc2s1)C(C)C.CCN(Cc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1)C(C)C.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CN(CC)C(C)C)nc3c2)cnc1N.[B].[H-].[Na+]
• InChI: InChI=1S/C28H38N6O2S.C19H29N3S.C19H27N3S.C10H12N2O3.B.Na.H/c1-6-19-12-21(14-30-26(19)29)31-27(35)28(36)34-15-18(5)8-10-23(34)20-9-11-24-22(13-20)32-25(37-24)16-33(7-2)17(3)4;2*1-5-22(13(2)3)12-19-21-17-10-15(7-9-18(17)23-19)16-8-6-14(4)11-20-16;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h9,11-14,17-18,23H,6-8,10,15-16H2,1-5H3,(H2,29,30)(H,31,35);7,9-10,13-14,16,20H,5-6,8,11-12H2,1-4H3;7,9-10,13-14H,5-6,8,11-12H2,1-4H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t18-,23+;14-,16+;14-;;;;/m000..../s1
• InChIKey: BBQONYTUZOZJKF-MDIYDWKCSA-N
• XLogP: 11.50
• TPSA: 254.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.79
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164958264?

The IUPAC name of CID 164958264 (CID 164958264) is not available.

What is the SMILES notation for CID 164958264?

The canonical SMILES for CID 164958264 is CCN(Cc1nc2cc(C3=NC[C@@H](C)CC3)ccc2s1)C(C)C.CCN(Cc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1)C(C)C.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CN(CC)C(C)C)nc3c2)cnc1N.[B].[H-].[Na+].

What is the InChIKey of CID 164958264?

The InChIKey is BBQONYTUZOZJKF-MDIYDWKCSA-N. The full InChI is InChI=1S/C28H38N6O2S.C19H29N3S.C19H27N3S.C10H12N2O3.B.Na.H/c1-6-19-12-21(14-30-26(19)29)31-27(35)28(36)34-15-18(5)8-10-23(34)20-9-11-24-22(13-20)32-25(37-24)16-33(7-2)17(3)4;2*1-5-22(13(2)3)12-19-21-17-10-15(7-9-18(17)23-19)16-8-6-14(4)11-20-16;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h9,11-14,17-18,23H,6-8,10,15-16H2,1-5H3,(H2,29,30)(H,31,35);7,9-10,13-14,16,20H,5-6,8,11-12H2,1-4H3;7,9-10,13-14H,5-6,8,11-12H2,1-4H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t18-,23+;14-,16+;14-;;;;/m000..../s1.

What are the key properties of CID 164958264?

CID 164958264 has a molecular weight of 1426.79 g/mol, XLogP of 11.50, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164958264 is sourced from PubChem (CID 164958264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).