CID 167669175

C46H41BCl2N4NaO6 — CID 167669175

IUPAC—
SMILESO=C(c1ccc(N2CC[C@H](Oc3ccccn3)C2)c(CO)c1)c1ccccc1Cl.O=Cc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccccn2)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H21ClN2O3.C23H19ClN2O3.B.Na.H/c2*24-20-6-2-1-5-19(20)23(28)16-8-9-21(17(13-16)15-27)26-12-10-18(14-26)29-22-7-3-4-11-25-22;;;/h1-9,11,13,18,27H,10,12,14-15H2;1-9,11,13,15,18H,10,12,14H2;;;/q;;;+1;-1/t2*18-;;;/m00.../s1
InChIKeySDNQVIMDUSORJV-RNKVRVRLSA-N
MW850.56 g/mol
LogP5.29
Rot. Bonds12

About CID 167669175

CID 167669175 (PubChem CID 167669175) has the molecular formula C46H41BCl2N4NaO6 and a molecular weight of 850.56 g/mol.

Molecular Properties

Compound NameCID 167669175
PubChem CID167669175
Molecular FormulaC46H41BCl2N4NaO6
Molecular Weight850.56 g/mol
Exact Mass849.24
IUPAC Name—
SMILESO=C(c1ccc(N2CC[C@H](Oc3ccccn3)C2)c(CO)c1)c1ccccc1Cl.O=Cc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccccn2)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H21ClN2O3.C23H19ClN2O3.B.Na.H/c2*24-20-6-2-1-5-19(20)23(28)16-8-9-21(17(13-16)15-27)26-12-10-18(14-26)29-22-7-3-4-11-25-22;;;/h1-9,11,13,18,27H,10,12,14-15H2;1-9,11,13,15,18H,10,12,14H2;;;/q;;;+1;-1/t2*18-;;;/m00.../s1
InChIKeySDNQVIMDUSORJV-RNKVRVRLSA-N
XLogP5.29
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 167669175?
The IUPAC name of CID 167669175 (CID 167669175) is not available.
What is the SMILES notation for CID 167669175?
The canonical SMILES for CID 167669175 is O=C(c1ccc(N2CC[C@H](Oc3ccccn3)C2)c(CO)c1)c1ccccc1Cl.O=Cc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccccn2)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167669175?
The InChIKey is SDNQVIMDUSORJV-RNKVRVRLSA-N. The full InChI is InChI=1S/C23H21ClN2O3.C23H19ClN2O3.B.Na.H/c2*24-20-6-2-1-5-19(20)23(28)16-8-9-21(17(13-16)15-27)26-12-10-18(14-26)29-22-7-3-4-11-25-22;;;/h1-9,11,13,18,27H,10,12,14-15H2;1-9,11,13,15,18H,10,12,14H2;;;/q;;;+1;-1/t2*18-;;;/m00.../s1.
What are the key properties of CID 167669175?
CID 167669175 has a molecular weight of 850.56 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167669175 is sourced from PubChem (CID 167669175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).