CID 161172487

C76H121BCl6I2N16NaO19S2 — CID 161172487

About CID 161172487

CID 161172487 (PubChem CID 161172487) has the molecular formula C76H121BCl6I2N16NaO19S2 and a molecular weight of 2127.36 g/mol.

Molecular Properties

• Compound Name: CID 161172487
• PubChem CID: 161172487
• Molecular Formula: C76H121BCl6I2N16NaO19S2
• Molecular Weight: 2127.36 g/mol
• Exact Mass: 2123.46
• IUPAC Name: —
• SMILES: C.C.C.C.CC(=O)C1CC1.CC(=O)OOC(C)=O.CC[C@@H](NC(C)C1CC1)C(=O)OC.CC[C@@H](NCl)C(=O)OC.CC[C@@H]1C(=O)Cc2cnc(Cl)nc2N1C(C)C1CC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C1CC1.CC[C@H](C(=O)OC)N(c1nc(Cl)ncc1[N+](=O)[O-])C(C)C1CC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.SI(S)I.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C14H19ClN4O4.C14H19ClN4O.C14H18ClN3O.C10H19NO2.C5H10ClNO2.C5H8O.C4HCl2N3O2.C4H6O4.C2H3BO2.4CH4.H2I2S2.Na/c1-4-10(13(20)23-3)18(8(2)9-5-6-9)12-11(19(21)22)7-16-14(15)17-12;1-4-10-13(20)18(3)11-7-16-14(15)17-12(11)19(10)8(2)9-5-6-9;1-3-11-12(19)6-10-7-16-14(15)17-13(10)18(11)8(2)9-4-5-9;1-4-9(10(12)13-3)11-7(2)8-5-6-8;1-3-4(7-6)5(8)9-2;1-4(6)5-2-3-5;5-3-2(9(10)11)1-7-4(6)8-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;;1-2(3)4;/h7-10H,4-6H2,1-3H3;7-10H,4-6H2,1-3H3;7-9,11H,3-6H2,1-2H3;7-9,11H,4-6H2,1-3H3;4,7H,3H2,1-2H3;5H,2-3H2,1H3;1H;1-2H3;1H3;4*1H4;3-4H;/q;;;;;;;;-1;;;;;;+1/t2*8?,10-;8?,11-;7?,9-;4-;;;;;;;;;;/m11111........../s1
• InChIKey: YMHQVQWDMIFQFH-BJCJUIGJSA-N
• XLogP: 14.15
• TPSA: 435.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.36
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161172487?

The IUPAC name of CID 161172487 (CID 161172487) is not available.

What is the SMILES notation for CID 161172487?

The canonical SMILES for CID 161172487 is C.C.C.C.CC(=O)C1CC1.CC(=O)OOC(C)=O.CC[C@@H](NC(C)C1CC1)C(=O)OC.CC[C@@H](NCl)C(=O)OC.CC[C@@H]1C(=O)Cc2cnc(Cl)nc2N1C(C)C1CC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C1CC1.CC[C@H](C(=O)OC)N(c1nc(Cl)ncc1[N+](=O)[O-])C(C)C1CC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.SI(S)I.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 161172487?

The InChIKey is YMHQVQWDMIFQFH-BJCJUIGJSA-N. The full InChI is InChI=1S/C14H19ClN4O4.C14H19ClN4O.C14H18ClN3O.C10H19NO2.C5H10ClNO2.C5H8O.C4HCl2N3O2.C4H6O4.C2H3BO2.4CH4.H2I2S2.Na/c1-4-10(13(20)23-3)18(8(2)9-5-6-9)12-11(19(21)22)7-16-14(15)17-12;1-4-10-13(20)18(3)11-7-16-14(15)17-12(11)19(10)8(2)9-5-6-9;1-3-11-12(19)6-10-7-16-14(15)17-13(10)18(11)8(2)9-4-5-9;1-4-9(10(12)13-3)11-7(2)8-5-6-8;1-3-4(7-6)5(8)9-2;1-4(6)5-2-3-5;5-3-2(9(10)11)1-7-4(6)8-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;;1-2(3)4;/h7-10H,4-6H2,1-3H3;7-10H,4-6H2,1-3H3;7-9,11H,3-6H2,1-2H3;7-9,11H,4-6H2,1-3H3;4,7H,3H2,1-2H3;5H,2-3H2,1H3;1H;1-2H3;1H3;4*1H4;3-4H;/q;;;;;;;;-1;;;;;;+1/t2*8?,10-;8?,11-;7?,9-;4-;;;;;;;;;;/m11111........../s1.

What are the key properties of CID 161172487?

CID 161172487 has a molecular weight of 2127.36 g/mol, XLogP of 14.15, 23 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161172487 is sourced from PubChem (CID 161172487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).