CID 58342246

C39H44B2N3O8+2 — CID 58342246

IUPAC—
SMILESC=C(C)C(=O)CCCCCC(=O)C(CCC(=O)c1ccc[n+](Cc2ccccc2O[B]O)c1)NC(=O)c1ccc[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C39H43B2N3O8/c1-28(2)35(45)17-4-3-5-18-37(47)34(42-39(48)32-15-11-23-43(27-32)24-29-12-6-8-16-33(29)41(50)51)20-21-36(46)30-14-10-22-44(25-30)26-31-13-7-9-19-38(31)52-40-49/h6-16,19,22-23,25,27,34,49-51H,1,3-5,17-18,20-21,24,26H2,2H3/q+1/p+1
InChIKeyHCJLUQAGTXEQBX-UHFFFAOYSA-O
MW704.42 g/mol
LogP2.37
Rot. Bonds21

About CID 58342246

CID 58342246 (PubChem CID 58342246) has the molecular formula C39H44B2N3O8+2 and a molecular weight of 704.42 g/mol.

Molecular Properties

Compound NameCID 58342246
PubChem CID58342246
Molecular FormulaC39H44B2N3O8+2
Molecular Weight704.42 g/mol
Exact Mass704.33
IUPAC Name—
SMILESC=C(C)C(=O)CCCCCC(=O)C(CCC(=O)c1ccc[n+](Cc2ccccc2O[B]O)c1)NC(=O)c1ccc[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C39H43B2N3O8/c1-28(2)35(45)17-4-3-5-18-37(47)34(42-39(48)32-15-11-23-43(27-32)24-29-12-6-8-16-33(29)41(50)51)20-21-36(46)30-14-10-22-44(25-30)26-31-13-7-9-19-38(31)52-40-49/h6-16,19,22-23,25,27,34,49-51H,1,3-5,17-18,20-21,24,26H2,2H3/q+1/p+1
InChIKeyHCJLUQAGTXEQBX-UHFFFAOYSA-O
XLogP2.37
TPSA157.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.42
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58342246?
The IUPAC name of CID 58342246 (CID 58342246) is not available.
What is the SMILES notation for CID 58342246?
The canonical SMILES for CID 58342246 is C=C(C)C(=O)CCCCCC(=O)C(CCC(=O)c1ccc[n+](Cc2ccccc2O[B]O)c1)NC(=O)c1ccc[n+](Cc2ccccc2B(O)O)c1.
What is the InChIKey of CID 58342246?
The InChIKey is HCJLUQAGTXEQBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H43B2N3O8/c1-28(2)35(45)17-4-3-5-18-37(47)34(42-39(48)32-15-11-23-43(27-32)24-29-12-6-8-16-33(29)41(50)51)20-21-36(46)30-14-10-22-44(25-30)26-31-13-7-9-19-38(31)52-40-49/h6-16,19,22-23,25,27,34,49-51H,1,3-5,17-18,20-21,24,26H2,2H3/q+1/p+1.
What are the key properties of CID 58342246?
CID 58342246 has a molecular weight of 704.42 g/mol, XLogP of 2.37, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58342246 is sourced from PubChem (CID 58342246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).