CID 160727652

C29H35BBrN3NaO5 — CID 160727652

IUPAC—
SMILESCOc1ccccn1.COc1ncccc1C=O.COc1ncccc1CO.Cc1cc(C)c(Br)c(C)c1.[B].[H-].[Na+]
InChIInChI=1S/C9H11Br.C7H9NO2.C7H7NO2.C6H7NO.B.Na.H/c1-6-4-7(2)9(10)8(3)5-6;2*1-10-7-6(5-9)3-2-4-8-7;1-8-6-4-2-3-5-7-6;;;/h4-5H,1-3H3;2-4,9H,5H2,1H3;2-5H,1H3;2-5H,1H3;;;/q;;;;;+1;-1
InChIKeyINKUTSXCGBVPRW-UHFFFAOYSA-N
MW619.32 g/mol
LogP2.69
Rot. Bonds5

About CID 160727652

CID 160727652 (PubChem CID 160727652) has the molecular formula C29H35BBrN3NaO5 and a molecular weight of 619.32 g/mol.

Molecular Properties

Compound NameCID 160727652
PubChem CID160727652
Molecular FormulaC29H35BBrN3NaO5
Molecular Weight619.32 g/mol
Exact Mass618.18
IUPAC Name—
SMILESCOc1ccccn1.COc1ncccc1C=O.COc1ncccc1CO.Cc1cc(C)c(Br)c(C)c1.[B].[H-].[Na+]
InChIInChI=1S/C9H11Br.C7H9NO2.C7H7NO2.C6H7NO.B.Na.H/c1-6-4-7(2)9(10)8(3)5-6;2*1-10-7-6(5-9)3-2-4-8-7;1-8-6-4-2-3-5-7-6;;;/h4-5H,1-3H3;2-4,9H,5H2,1H3;2-5H,1H3;2-5H,1H3;;;/q;;;;;+1;-1
InChIKeyINKUTSXCGBVPRW-UHFFFAOYSA-N
XLogP2.69
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160727652?
The IUPAC name of CID 160727652 (CID 160727652) is not available.
What is the SMILES notation for CID 160727652?
The canonical SMILES for CID 160727652 is COc1ccccn1.COc1ncccc1C=O.COc1ncccc1CO.Cc1cc(C)c(Br)c(C)c1.[B].[H-].[Na+].
What is the InChIKey of CID 160727652?
The InChIKey is INKUTSXCGBVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br.C7H9NO2.C7H7NO2.C6H7NO.B.Na.H/c1-6-4-7(2)9(10)8(3)5-6;2*1-10-7-6(5-9)3-2-4-8-7;1-8-6-4-2-3-5-7-6;;;/h4-5H,1-3H3;2-4,9H,5H2,1H3;2-5H,1H3;2-5H,1H3;;;/q;;;;;+1;-1.
What are the key properties of CID 160727652?
CID 160727652 has a molecular weight of 619.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160727652 is sourced from PubChem (CID 160727652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).