CID 162185658

C56H69BBrCl4F3N10NaO11S4 — CID 162185658

IUPAC—
SMILESC=CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CBr.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CO.ClC(Cl)(Cl)Cl.O.O=CO[O-].[B]=NS.[Na+]
InChIInChI=1S/C18H21BrFN3O2S.C18H22FN3O3S.C18H22FN3O2S.CCl4.CH2O3.BHNS.Na.H2O/c1-12(2)16-15(6-5-11-19)17(13-7-9-14(20)10-8-13)22-18(21-16)23(3)26(4,24)25;1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25;1-6-7-15-16(12(2)3)20-18(22(4)25(5,23)24)21-17(15)13-8-10-14(19)11-9-13;2-1(3,4)5;2-1-4-3;1-2-3;;/h5-10,12H,11H2,1-4H3;5-10,12,23H,11H2,1-4H3;6,8-12H,1,7H2,2-5H3;;1,3H;3H;;1H2/q;;;;;;+1;/p-1/b2*6-5+;;;;;;
InChIKeyXUYODGQHYDRJQR-NIJMCRCBSA-M
MW1499.01 g/mol
LogP7.90
Rot. Bonds19

About CID 162185658

CID 162185658 (PubChem CID 162185658) has the molecular formula C56H69BBrCl4F3N10NaO11S4 and a molecular weight of 1499.01 g/mol.

Molecular Properties

Compound NameCID 162185658
PubChem CID162185658
Molecular FormulaC56H69BBrCl4F3N10NaO11S4
Molecular Weight1499.01 g/mol
Exact Mass1495.19
IUPAC Name—
SMILESC=CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CBr.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CO.ClC(Cl)(Cl)Cl.O.O=CO[O-].[B]=NS.[Na+]
InChIInChI=1S/C18H21BrFN3O2S.C18H22FN3O3S.C18H22FN3O2S.CCl4.CH2O3.BHNS.Na.H2O/c1-12(2)16-15(6-5-11-19)17(13-7-9-14(20)10-8-13)22-18(21-16)23(3)26(4,24)25;1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25;1-6-7-15-16(12(2)3)20-18(22(4)25(5,23)24)21-17(15)13-8-10-14(19)11-9-13;2-1(3,4)5;2-1-4-3;1-2-3;;/h5-10,12H,11H2,1-4H3;5-10,12,23H,11H2,1-4H3;6,8-12H,1,7H2,2-5H3;;1,3H;3H;;1H2/q;;;;;;+1;/p-1/b2*6-5+;;;;;;
InChIKeyXUYODGQHYDRJQR-NIJMCRCBSA-M
XLogP7.90
TPSA302.93 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.01
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162185658?
The IUPAC name of CID 162185658 (CID 162185658) is not available.
What is the SMILES notation for CID 162185658?
The canonical SMILES for CID 162185658 is C=CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CBr.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CO.ClC(Cl)(Cl)Cl.O.O=CO[O-].[B]=NS.[Na+].
What is the InChIKey of CID 162185658?
The InChIKey is XUYODGQHYDRJQR-NIJMCRCBSA-M. The full InChI is InChI=1S/C18H21BrFN3O2S.C18H22FN3O3S.C18H22FN3O2S.CCl4.CH2O3.BHNS.Na.H2O/c1-12(2)16-15(6-5-11-19)17(13-7-9-14(20)10-8-13)22-18(21-16)23(3)26(4,24)25;1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25;1-6-7-15-16(12(2)3)20-18(22(4)25(5,23)24)21-17(15)13-8-10-14(19)11-9-13;2-1(3,4)5;2-1-4-3;1-2-3;;/h5-10,12H,11H2,1-4H3;5-10,12,23H,11H2,1-4H3;6,8-12H,1,7H2,2-5H3;;1,3H;3H;;1H2/q;;;;;;+1;/p-1/b2*6-5+;;;;;;.
What are the key properties of CID 162185658?
CID 162185658 has a molecular weight of 1499.01 g/mol, XLogP of 7.90, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162185658 is sourced from PubChem (CID 162185658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).