3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

C32H37BF2N3O3S+ — CID 59523528

IUPAC3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
SMILESCc1cc(/C=C/c2ccc(OCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F
InChIInChI=1S/C32H36BF2N3O3S/c1-23-20-26(14-11-24-12-15-27(16-13-24)41-18-6-10-32(39)40)36-28(23)22-29-25(8-5-17-38(2,3)4)21-30(31-9-7-19-42-31)37(29)33(36,34)35/h7,9,11-16,19-22H,5-6,8,10,17-18H2,1-4H3/p+1/b14-11+
InChIKeyGXBBJPNIEYWGMY-SDNWHVSQSA-O
MW592.54 g/mol
LogP6.78
Rot. Bonds12

About 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (PubChem CID 59523528) has the molecular formula C32H37BF2N3O3S+ and a molecular weight of 592.54 g/mol. Its IUPAC name is 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
PubChem CID59523528
Molecular FormulaC32H37BF2N3O3S+
Molecular Weight592.54 g/mol
Exact Mass592.26
IUPAC Name3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
SMILESCc1cc(/C=C/c2ccc(OCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F
InChIInChI=1S/C32H36BF2N3O3S/c1-23-20-26(14-11-24-12-15-27(16-13-24)41-18-6-10-32(39)40)36-28(23)22-29-25(8-5-17-38(2,3)4)21-30(31-9-7-19-42-31)37(29)33(36,34)35/h7,9,11-16,19-22H,5-6,8,10,17-18H2,1-4H3/p+1/b14-11+
InChIKeyGXBBJPNIEYWGMY-SDNWHVSQSA-O
XLogP6.78
TPSA54.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
The IUPAC name of 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (CID 59523528) is 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is Cc1cc(/C=C/c2ccc(OCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F.
What is the InChIKey of 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
The InChIKey is GXBBJPNIEYWGMY-SDNWHVSQSA-O. The full InChI is InChI=1S/C32H36BF2N3O3S/c1-23-20-26(14-11-24-12-15-27(16-13-24)41-18-6-10-32(39)40)36-28(23)22-29-25(8-5-17-38(2,3)4)21-30(31-9-7-19-42-31)37(29)33(36,34)35/h7,9,11-16,19-22H,5-6,8,10,17-18H2,1-4H3/p+1/b14-11+.
What are the key properties of 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium has a molecular weight of 592.54 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-[(E)-2-[4-(3-carboxypropoxy)phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is sourced from PubChem (CID 59523528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).