methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate

C43H67BN2O12 — CID 72724577

IUPACmethyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
SMILESCCC1=C(C)C2=C(c3ccc(C(=O)OC)cc3)c3c(C)c(CC)c(C)n3[B-](OCCOCCOCCOCCOC)(OCCOCCOCCOCCOC)[N+]2=C1C
InChIInChI=1S/C43H67BN2O12/c1-10-38-32(3)41-40(36-12-14-37(15-13-36)43(47)50-9)42-33(4)39(11-2)35(6)46(42)44(45(41)34(38)5,57-30-28-55-26-24-53-22-20-51-18-16-48-7)58-31-29-56-27-25-54-23-21-52-19-17-49-8/h12-15H,10-11,16-31H2,1-9H3
InChIKeyGDHWUUZBFZXPST-UHFFFAOYSA-N
MW814.82 g/mol
LogP5.15
Rot. Bonds30

About methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate

methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate (PubChem CID 72724577) has the molecular formula C43H67BN2O12 and a molecular weight of 814.82 g/mol. Its IUPAC name is methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
PubChem CID72724577
Molecular FormulaC43H67BN2O12
Molecular Weight814.82 g/mol
Exact Mass814.48
IUPAC Namemethyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
SMILESCCC1=C(C)C2=C(c3ccc(C(=O)OC)cc3)c3c(C)c(CC)c(C)n3[B-](OCCOCCOCCOCCOC)(OCCOCCOCCOCCOC)[N+]2=C1C
InChIInChI=1S/C43H67BN2O12/c1-10-38-32(3)41-40(36-12-14-37(15-13-36)43(47)50-9)42-33(4)39(11-2)35(6)46(42)44(45(41)34(38)5,57-30-28-55-26-24-53-22-20-51-18-16-48-7)58-31-29-56-27-25-54-23-21-52-19-17-49-8/h12-15H,10-11,16-31H2,1-9H3
InChIKeyGDHWUUZBFZXPST-UHFFFAOYSA-N
XLogP5.15
TPSA126.54 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
The IUPAC name of methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate (CID 72724577) is methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate.
What is the SMILES notation for methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
The canonical SMILES for methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate is CCC1=C(C)C2=C(c3ccc(C(=O)OC)cc3)c3c(C)c(CC)c(C)n3[B-](OCCOCCOCCOCCOC)(OCCOCCOCCOCCOC)[N+]2=C1C.
What is the InChIKey of methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
The InChIKey is GDHWUUZBFZXPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67BN2O12/c1-10-38-32(3)41-40(36-12-14-37(15-13-36)43(47)50-9)42-33(4)39(11-2)35(6)46(42)44(45(41)34(38)5,57-30-28-55-26-24-53-22-20-51-18-16-48-7)58-31-29-56-27-25-54-23-21-52-19-17-49-8/h12-15H,10-11,16-31H2,1-9H3.
What are the key properties of methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate?
methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate has a molecular weight of 814.82 g/mol, XLogP of 5.15, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate is sourced from PubChem (CID 72724577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).