CID 159689794

C84H117BBr2Cl6N6NaO23S — CID 159689794

IUPAC—
SMILESCCOC(=O)C(C(=O)OCC)c1ncccc1Cl.CCOC(=O)Cc1ncccc1Cl.CCOCCC(Br)C=O.CCOCCC(Br)C=O.CCOCCCC(=O)OCC.CCOCCCC=O.CCOCCc1cc(C(=O)O)c2c(Cl)cccn12.CCOCCc1cc(C(=O)OCC)c2c(Cl)cccn12.Clc1cccnc1Cl.O=C1CCCO1.[B]=NS.[H-].[Na+]
InChIInChI=1S/C15H18ClNO3.C13H14ClNO3.C12H14ClNO4.C9H10ClNO2.C8H16O3.2C6H11BrO2.C6H12O2.C5H3Cl2N.C4H6O2.BHNS.Na.H/c1-3-19-9-7-11-10-12(15(18)20-4-2)14-13(16)6-5-8-17(11)14;1-2-18-7-5-9-8-10(13(16)17)12-11(14)4-3-6-15(9)12;1-3-17-11(15)9(12(16)18-4-2)10-8(13)6-5-7-14-10;1-2-13-9(12)6-8-7(10)4-3-5-11-8;1-3-10-7-5-6-8(9)11-4-2;2*1-2-9-4-3-6(7)5-8;1-2-8-6-4-3-5-7;6-4-2-1-3-8-5(4)7;5-4-2-1-3-6-4;1-2-3;;/h5-6,8,10H,3-4,7,9H2,1-2H3;3-4,6,8H,2,5,7H2,1H3,(H,16,17);5-7,9H,3-4H2,1-2H3;3-5H,2,6H2,1H3;3-7H2,1-2H3;2*5-6H,2-4H2,1H3;5H,2-4,6H2,1H3;1-3H;1-3H2;3H;;/q;;;;;;;;;;;+1;-1
InChIKeyJOKHRSGNRIMRHI-UHFFFAOYSA-N
MW2017.27 g/mol
LogP15.13
Rot. Bonds40

About CID 159689794

CID 159689794 (PubChem CID 159689794) has the molecular formula C84H117BBr2Cl6N6NaO23S and a molecular weight of 2017.27 g/mol.

Molecular Properties

Compound NameCID 159689794
PubChem CID159689794
Molecular FormulaC84H117BBr2Cl6N6NaO23S
Molecular Weight2017.27 g/mol
Exact Mass2011.44
IUPAC Name—
SMILESCCOC(=O)C(C(=O)OCC)c1ncccc1Cl.CCOC(=O)Cc1ncccc1Cl.CCOCCC(Br)C=O.CCOCCC(Br)C=O.CCOCCCC(=O)OCC.CCOCCCC=O.CCOCCc1cc(C(=O)O)c2c(Cl)cccn12.CCOCCc1cc(C(=O)OCC)c2c(Cl)cccn12.Clc1cccnc1Cl.O=C1CCCO1.[B]=NS.[H-].[Na+]
InChIInChI=1S/C15H18ClNO3.C13H14ClNO3.C12H14ClNO4.C9H10ClNO2.C8H16O3.2C6H11BrO2.C6H12O2.C5H3Cl2N.C4H6O2.BHNS.Na.H/c1-3-19-9-7-11-10-12(15(18)20-4-2)14-13(16)6-5-8-17(11)14;1-2-18-7-5-9-8-10(13(16)17)12-11(14)4-3-6-15(9)12;1-3-17-11(15)9(12(16)18-4-2)10-8(13)6-5-7-14-10;1-2-13-9(12)6-8-7(10)4-3-5-11-8;1-3-10-7-5-6-8(9)11-4-2;2*1-2-9-4-3-6(7)5-8;1-2-8-6-4-3-5-7;6-4-2-1-3-8-5(4)7;5-4-2-1-3-6-4;1-2-3;;/h5-6,8,10H,3-4,7,9H2,1-2H3;3-4,6,8H,2,5,7H2,1H3,(H,16,17);5-7,9H,3-4H2,1-2H3;3-5H,2,6H2,1H3;3-7H2,1-2H3;2*5-6H,2-4H2,1H3;5H,2-4,6H2,1H3;1-3H;1-3H2;3H;;/q;;;;;;;;;;;+1;-1
InChIKeyJOKHRSGNRIMRHI-UHFFFAOYSA-N
XLogP15.13
TPSA361.54 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.27
LogP ≤ 515.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159689794?
The IUPAC name of CID 159689794 (CID 159689794) is not available.
What is the SMILES notation for CID 159689794?
The canonical SMILES for CID 159689794 is CCOC(=O)C(C(=O)OCC)c1ncccc1Cl.CCOC(=O)Cc1ncccc1Cl.CCOCCC(Br)C=O.CCOCCC(Br)C=O.CCOCCCC(=O)OCC.CCOCCCC=O.CCOCCc1cc(C(=O)O)c2c(Cl)cccn12.CCOCCc1cc(C(=O)OCC)c2c(Cl)cccn12.Clc1cccnc1Cl.O=C1CCCO1.[B]=NS.[H-].[Na+].
What is the InChIKey of CID 159689794?
The InChIKey is JOKHRSGNRIMRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3.C13H14ClNO3.C12H14ClNO4.C9H10ClNO2.C8H16O3.2C6H11BrO2.C6H12O2.C5H3Cl2N.C4H6O2.BHNS.Na.H/c1-3-19-9-7-11-10-12(15(18)20-4-2)14-13(16)6-5-8-17(11)14;1-2-18-7-5-9-8-10(13(16)17)12-11(14)4-3-6-15(9)12;1-3-17-11(15)9(12(16)18-4-2)10-8(13)6-5-7-14-10;1-2-13-9(12)6-8-7(10)4-3-5-11-8;1-3-10-7-5-6-8(9)11-4-2;2*1-2-9-4-3-6(7)5-8;1-2-8-6-4-3-5-7;6-4-2-1-3-8-5(4)7;5-4-2-1-3-6-4;1-2-3;;/h5-6,8,10H,3-4,7,9H2,1-2H3;3-4,6,8H,2,5,7H2,1H3,(H,16,17);5-7,9H,3-4H2,1-2H3;3-5H,2,6H2,1H3;3-7H2,1-2H3;2*5-6H,2-4H2,1H3;5H,2-4,6H2,1H3;1-3H;1-3H2;3H;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 159689794?
CID 159689794 has a molecular weight of 2017.27 g/mol, XLogP of 15.13, 40 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159689794 is sourced from PubChem (CID 159689794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).