CID 159993921

C83H115BBr2Cl6N6NaO23S — CID 159993921

IUPAC—
SMILESCCOC(=O)C(C(=O)OC)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.C11H12ClNO4.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)8(10(14)16-2)9-7(12)5-4-6-13-9;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);4-6,8H,3H2,1-2H3;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
InChIKeyASJCPEDDMIKOAP-UHFFFAOYSA-N
MW2003.25 g/mol
LogP14.74
Rot. Bonds39

About CID 159993921

CID 159993921 (PubChem CID 159993921) has the molecular formula C83H115BBr2Cl6N6NaO23S and a molecular weight of 2003.25 g/mol.

Molecular Properties

Compound NameCID 159993921
PubChem CID159993921
Molecular FormulaC83H115BBr2Cl6N6NaO23S
Molecular Weight2003.25 g/mol
Exact Mass1997.42
IUPAC Name—
SMILESCCOC(=O)C(C(=O)OC)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.C11H12ClNO4.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)8(10(14)16-2)9-7(12)5-4-6-13-9;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);4-6,8H,3H2,1-2H3;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
InChIKeyASJCPEDDMIKOAP-UHFFFAOYSA-N
XLogP14.74
TPSA361.54 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.25
LogP ≤ 514.74
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 159993921?
The IUPAC name of CID 159993921 (CID 159993921) is not available.
What is the SMILES notation for CID 159993921?
The canonical SMILES for CID 159993921 is CCOC(=O)C(C(=O)OC)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 159993921?
The InChIKey is ASJCPEDDMIKOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3.C13H14ClNO3.C11H12ClNO4.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)8(10(14)16-2)9-7(12)5-4-6-13-9;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);4-6,8H,3H2,1-2H3;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 159993921?
CID 159993921 has a molecular weight of 2003.25 g/mol, XLogP of 14.74, 39 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159993921 is sourced from PubChem (CID 159993921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).