bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate

C77H148BN5O7 — CID 173160660

IUPACbis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.N#Cc1ccc(O)c(O)c1.N#Cc1ccc(O)c(O)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C21H46N.2C7H5NO2.BO3/c3*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*8-4-5-1-2-6(9)7(10)3-5;2-1(3)4/h3*5-21H2,1-4H3;2*1-3,9-10H;/q3*+1;;;-3
InChIKeyAJNFUCYLLULUKP-UHFFFAOYSA-N
MW1266.87 g/mol
LogP18.85
Rot. Bonds51

About bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate

bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate (PubChem CID 173160660) has the molecular formula C77H148BN5O7 and a molecular weight of 1266.87 g/mol. Its IUPAC name is bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate.

Molecular Properties

Compound Namebis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate
PubChem CID173160660
Molecular FormulaC77H148BN5O7
Molecular Weight1266.87 g/mol
Exact Mass1266.15
IUPAC Namebis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.N#Cc1ccc(O)c(O)c1.N#Cc1ccc(O)c(O)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C21H46N.2C7H5NO2.BO3/c3*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*8-4-5-1-2-6(9)7(10)3-5;2-1(3)4/h3*5-21H2,1-4H3;2*1-3,9-10H;/q3*+1;;;-3
InChIKeyAJNFUCYLLULUKP-UHFFFAOYSA-N
XLogP18.85
TPSA197.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.87
LogP ≤ 518.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate?
The IUPAC name of bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate (CID 173160660) is bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate.
What is the SMILES notation for bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate?
The canonical SMILES for bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.N#Cc1ccc(O)c(O)c1.N#Cc1ccc(O)c(O)c1.[O-]B([O-])[O-].
What is the InChIKey of bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate?
The InChIKey is AJNFUCYLLULUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H46N.2C7H5NO2.BO3/c3*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*8-4-5-1-2-6(9)7(10)3-5;2-1(3)4/h3*5-21H2,1-4H3;2*1-3,9-10H;/q3*+1;;;-3.
What are the key properties of bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate?
bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate has a molecular weight of 1266.87 g/mol, XLogP of 18.85, 51 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate is sourced from PubChem (CID 173160660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).