CID 157116422

C119H116BCl4KN14NaO24S4 — CID 157116422

About CID 157116422

CID 157116422 (PubChem CID 157116422) has the molecular formula C119H116BCl4KN14NaO24S4 and a molecular weight of 2469.29 g/mol.

Molecular Properties

• Compound Name: CID 157116422
• PubChem CID: 157116422
• Molecular Formula: C119H116BCl4KN14NaO24S4
• Molecular Weight: 2469.29 g/mol
• Exact Mass: 2465.56
• IUPAC Name: —
• SMILES: CCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(CN)cccc23)CC1.CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(CN4C(=O)c5ccccc5C4=O)cccc23)CC1.ClCc1cccc2ccccc12.NN.O=C1[N-]C(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cccc2c(S(=O)(=O)Cl)cccc12.O=C1c2ccccc2C(=O)N1Cc1cccc2ccccc12.O=Cc1ccc(Cl)cc1.O=S(=O)(O)Cl.[B].[C-]#N.[K+].[Na+]
• InChI: InChI=1S/C27H27N3O6S.C19H12ClNO4S.C19H25N3O4S.C19H13NO2.C11H9Cl.C8H16N2O2.C8H5NO2.C7H5ClO.CN.B.ClHO3S.K.H4N2.Na/c1-2-36-27(33)29-15-13-19(14-16-29)28-37(34,35)24-12-6-10-20-18(7-5-11-21(20)24)17-30-25(31)22-8-3-4-9-23(22)26(30)32;20-26(24,25)17-10-4-8-13-12(5-3-9-14(13)17)11-21-18(22)15-6-1-2-7-16(15)19(21)23;1-2-26-19(23)22-11-9-15(10-12-22)21-27(24,25)18-8-4-6-16-14(13-20)5-3-7-17(16)18;21-18-16-10-3-4-11-17(16)19(22)20(18)12-14-8-5-7-13-6-1-2-9-15(13)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-12-8(11)10-5-3-7(9)4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7;8-7-3-1-6(5-9)2-4-7;1-2;;1-5(2,3)4;;1-2;/h3-12,19,28H,2,13-17H2,1H3;1-10H,11H2;3-8,15,21H,2,9-13,20H2,1H3;1-11H,12H2;1-7H,8H2;7H,2-6,9H2,1H3;1-4H,(H,9,10,11);1-5H;;;(H,2,3,4);;1-2H2;/q;;;;;;;;-1;;;+1;;+1/p-1
• InChIKey: LRTKWYOGEDANKE-UHFFFAOYSA-M
• XLogP: 13.15
• TPSA: 574.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2469.29
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157116422?

The IUPAC name of CID 157116422 (CID 157116422) is not available.

What is the SMILES notation for CID 157116422?

The canonical SMILES for CID 157116422 is CCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(CN)cccc23)CC1.CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(CN4C(=O)c5ccccc5C4=O)cccc23)CC1.ClCc1cccc2ccccc12.NN.O=C1[N-]C(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cccc2c(S(=O)(=O)Cl)cccc12.O=C1c2ccccc2C(=O)N1Cc1cccc2ccccc12.O=Cc1ccc(Cl)cc1.O=S(=O)(O)Cl.[B].[C-]#N.[K+].[Na+].

What is the InChIKey of CID 157116422?

The InChIKey is LRTKWYOGEDANKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N3O6S.C19H12ClNO4S.C19H25N3O4S.C19H13NO2.C11H9Cl.C8H16N2O2.C8H5NO2.C7H5ClO.CN.B.ClHO3S.K.H4N2.Na/c1-2-36-27(33)29-15-13-19(14-16-29)28-37(34,35)24-12-6-10-20-18(7-5-11-21(20)24)17-30-25(31)22-8-3-4-9-23(22)26(30)32;20-26(24,25)17-10-4-8-13-12(5-3-9-14(13)17)11-21-18(22)15-6-1-2-7-16(15)19(21)23;1-2-26-19(23)22-11-9-15(10-12-22)21-27(24,25)18-8-4-6-16-14(13-20)5-3-7-17(16)18;21-18-16-10-3-4-11-17(16)19(22)20(18)12-14-8-5-7-13-6-1-2-9-15(13)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-12-8(11)10-5-3-7(9)4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7;8-7-3-1-6(5-9)2-4-7;1-2;;1-5(2,3)4;;1-2;/h3-12,19,28H,2,13-17H2,1H3;1-10H,11H2;3-8,15,21H,2,9-13,20H2,1H3;1-11H,12H2;1-7H,8H2;7H,2-6,9H2,1H3;1-4H,(H,9,10,11);1-5H;;;(H,2,3,4);;1-2H2;/q;;;;;;;;-1;;;+1;;+1/p-1.

What are the key properties of CID 157116422?

CID 157116422 has a molecular weight of 2469.29 g/mol, XLogP of 13.15, 19 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157116422 is sourced from PubChem (CID 157116422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).