CID 158700396

C82H129BCl3K2N17NaNiO21S2 — CID 158700396

About CID 158700396

CID 158700396 (PubChem CID 158700396) has the molecular formula C82H129BCl3K2N17NaNiO21S2 and a molecular weight of 2030.22 g/mol.

Molecular Properties

• Compound Name: CID 158700396
• PubChem CID: 158700396
• Molecular Formula: C82H129BCl3K2N17NaNiO21S2
• Molecular Weight: 2030.22 g/mol
• Exact Mass: 2026.67
• IUPAC Name: —
• SMILES: C.C=C(CC)C(=O)OC.CC(C)[N+](=O)[O-].CCC(CC(C)(C)[N+](=O)[O-])C(=O)OC.CCC1CC(C)(C)NC1=O.CCC1CC(C)(C)NC1=O.CCC1CN(c2nc(-n3ccc(OCC4(C)CC4)n3)ccc2C(=O)NS(=O)(=O)c2cn(C)nc2C)C(C)(C)C1.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C)CC3)n2)nc1Cl.Cl[Ni]Cl.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+]
• InChI: InChI=1S/C27H37N7O4S.C19H21ClN6O4S.C9H17NO4.2C8H15NO.C6H10O2.C3H7NO2.CH2O3.CH4.B.2ClH.2K.Na.Ni.2H/c1-7-19-14-26(3,4)33(15-19)24-20(25(35)31-39(36,37)21-16-32(6)29-18(21)2)8-9-22(28-24)34-13-10-23(30-34)38-17-27(5)11-12-27;1-12-14(10-25(3)22-12)31(28,29)24-18(27)13-4-5-15(21-17(13)20)26-9-6-16(23-26)30-11-19(2)7-8-19;1-5-7(8(11)14-4)6-9(2,3)10(12)13;2*1-4-6-5-8(2,3)9-7(6)10;1-4-5(2)6(7)8-3;1-3(2)4(5)6;2-1-4-3;;;;;;;;;;/h8-10,13,16,19H,7,11-12,14-15,17H2,1-6H3,(H,31,35);4-6,9-10H,7-8,11H2,1-3H3,(H,24,27);7H,5-6H2,1-4H3;2*6H,4-5H2,1-3H3,(H,9,10);2,4H2,1,3H3;3H,1-2H3;1,3H;1H4;;2*1H;;;;;;/q;;;;;;;;;;;;3*+1;+2;2*-1/p-3
• InChIKey: MYGWNISGSFHTGV-UHFFFAOYSA-K
• XLogP: 3.24
• TPSA: 491.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2030.22
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158700396?

The IUPAC name of CID 158700396 (CID 158700396) is not available.

What is the SMILES notation for CID 158700396?

The canonical SMILES for CID 158700396 is C.C=C(CC)C(=O)OC.CC(C)[N+](=O)[O-].CCC(CC(C)(C)[N+](=O)[O-])C(=O)OC.CCC1CC(C)(C)NC1=O.CCC1CC(C)(C)NC1=O.CCC1CN(c2nc(-n3ccc(OCC4(C)CC4)n3)ccc2C(=O)NS(=O)(=O)c2cn(C)nc2C)C(C)(C)C1.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C)CC3)n2)nc1Cl.Cl[Ni]Cl.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].

What is the InChIKey of CID 158700396?

The InChIKey is MYGWNISGSFHTGV-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H37N7O4S.C19H21ClN6O4S.C9H17NO4.2C8H15NO.C6H10O2.C3H7NO2.CH2O3.CH4.B.2ClH.2K.Na.Ni.2H/c1-7-19-14-26(3,4)33(15-19)24-20(25(35)31-39(36,37)21-16-32(6)29-18(21)2)8-9-22(28-24)34-13-10-23(30-34)38-17-27(5)11-12-27;1-12-14(10-25(3)22-12)31(28,29)24-18(27)13-4-5-15(21-17(13)20)26-9-6-16(23-26)30-11-19(2)7-8-19;1-5-7(8(11)14-4)6-9(2,3)10(12)13;2*1-4-6-5-8(2,3)9-7(6)10;1-4-5(2)6(7)8-3;1-3(2)4(5)6;2-1-4-3;;;;;;;;;;/h8-10,13,16,19H,7,11-12,14-15,17H2,1-6H3,(H,31,35);4-6,9-10H,7-8,11H2,1-3H3,(H,24,27);7H,5-6H2,1-4H3;2*6H,4-5H2,1-3H3,(H,9,10);2,4H2,1,3H3;3H,1-2H3;1,3H;1H4;;2*1H;;;;;;/q;;;;;;;;;;;;3*+1;+2;2*-1/p-3.

What are the key properties of CID 158700396?

CID 158700396 has a molecular weight of 2030.22 g/mol, XLogP of 3.24, 27 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158700396 is sourced from PubChem (CID 158700396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).