CID 157091086

C26H35BBr2N4NaO9 — CID 157091086

IUPAC—
SMILESBrc1ccc(CN2CCOCC2)cn1.C1COCCN1.CC(=O)OOC(C)=O.O=Cc1ccc(Br)nc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C10H13BrN2O.C6H4BrNO.C4H9NO.C4H6O4.C2H3BO2.Na/c11-10-2-1-9(7-12-10)8-13-3-5-14-6-4-13;7-6-2-1-5(4-9)3-8-6;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-2,7H,3-6,8H2;1-4H;5H,1-4H2;1-2H3;1H3;/q;;;;-1;+1
InChIKeyWEZDTXZAFCKTSZ-UHFFFAOYSA-N
MW741.19 g/mol
LogP-0.40
Rot. Bonds3

About CID 157091086

CID 157091086 (PubChem CID 157091086) has the molecular formula C26H35BBr2N4NaO9 and a molecular weight of 741.19 g/mol.

Molecular Properties

Compound NameCID 157091086
PubChem CID157091086
Molecular FormulaC26H35BBr2N4NaO9
Molecular Weight741.19 g/mol
Exact Mass739.08
IUPAC Name—
SMILESBrc1ccc(CN2CCOCC2)cn1.C1COCCN1.CC(=O)OOC(C)=O.O=Cc1ccc(Br)nc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C10H13BrN2O.C6H4BrNO.C4H9NO.C4H6O4.C2H3BO2.Na/c11-10-2-1-9(7-12-10)8-13-3-5-14-6-4-13;7-6-2-1-5(4-9)3-8-6;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-2,7H,3-6,8H2;1-4H;5H,1-4H2;1-2H3;1H3;/q;;;;-1;+1
InChIKeyWEZDTXZAFCKTSZ-UHFFFAOYSA-N
XLogP-0.40
TPSA155.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 157091086?
The IUPAC name of CID 157091086 (CID 157091086) is not available.
What is the SMILES notation for CID 157091086?
The canonical SMILES for CID 157091086 is Brc1ccc(CN2CCOCC2)cn1.C1COCCN1.CC(=O)OOC(C)=O.O=Cc1ccc(Br)nc1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 157091086?
The InChIKey is WEZDTXZAFCKTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O.C6H4BrNO.C4H9NO.C4H6O4.C2H3BO2.Na/c11-10-2-1-9(7-12-10)8-13-3-5-14-6-4-13;7-6-2-1-5(4-9)3-8-6;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-2,7H,3-6,8H2;1-4H;5H,1-4H2;1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 157091086?
CID 157091086 has a molecular weight of 741.19 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157091086 is sourced from PubChem (CID 157091086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).