CID 159972585

C50H53BBr2N8NaO11S4 — CID 159972585

IUPAC—
SMILESCC(=O)OOC(C)=O.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CO.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H21BrN4O2S2.C21H19BrN4O2S2.C4H6O4.C2H3BO2.CH4O.Na/c1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;22-15-10-17-18(19-13-29-21(25-19)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h2-6,11-15H,7-10H2,1H3;1-5,10-14,23H,6-9H2;1-2H3;1H3;2H,1H3;/q;;;-1;;+1
InChIKeyXUIAQBWOFXTMDD-UHFFFAOYSA-N
MW1263.90 g/mol
LogP5.87
Rot. Bonds8

About CID 159972585

CID 159972585 (PubChem CID 159972585) has the molecular formula C50H53BBr2N8NaO11S4 and a molecular weight of 1263.90 g/mol.

Molecular Properties

Compound NameCID 159972585
PubChem CID159972585
Molecular FormulaC50H53BBr2N8NaO11S4
Molecular Weight1263.90 g/mol
Exact Mass1261.11
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CO.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H21BrN4O2S2.C21H19BrN4O2S2.C4H6O4.C2H3BO2.CH4O.Na/c1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;22-15-10-17-18(19-13-29-21(25-19)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h2-6,11-15H,7-10H2,1H3;1-5,10-14,23H,6-9H2;1-2H3;1H3;2H,1H3;/q;;;-1;;+1
InChIKeyXUIAQBWOFXTMDD-UHFFFAOYSA-N
XLogP5.87
TPSA244.10 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.90
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159972585?
The IUPAC name of CID 159972585 (CID 159972585) is not available.
What is the SMILES notation for CID 159972585?
The canonical SMILES for CID 159972585 is CC(=O)OOC(C)=O.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CO.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159972585?
The InChIKey is XUIAQBWOFXTMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S2.C21H19BrN4O2S2.C4H6O4.C2H3BO2.CH4O.Na/c1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;22-15-10-17-18(19-13-29-21(25-19)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h2-6,11-15H,7-10H2,1H3;1-5,10-14,23H,6-9H2;1-2H3;1H3;2H,1H3;/q;;;-1;;+1.
What are the key properties of CID 159972585?
CID 159972585 has a molecular weight of 1263.90 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159972585 is sourced from PubChem (CID 159972585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).