3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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

C44H60BF2N6O8S2+ — CID 59523542

IUPAC3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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)N[C@@H](CS(=O)(=O)O)C(=O)NCCN(C)CCCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H59BF2N6O8S2/c1-32-28-35(51-38(32)30-39-34(12-9-25-53(3,4)5)29-40(41-13-11-27-62-41)52(39)45(51,46)47)19-16-33-17-20-36(21-18-33)61-26-10-14-42(54)49-37(31-63(58,59)60)44(57)48-22-24-50(2)23-8-6-7-15-43(55)56/h11,13,16-21,27-30,37H,6-10,12,14-15,22-26,31H2,1-5H3,(H3-,48,49,54,55,56,57,58,59,60)/p+1/b19-16+/t37-/m0/s1
InChIKeyHHQZSXXZQGOBDI-XPEOKWCOSA-O
MW913.94 g/mol
LogP5.76
Rot. Bonds25

About 3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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 59523542) has the molecular formula C44H60BF2N6O8S2+ and a molecular weight of 913.94 g/mol. Its IUPAC name is 3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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 CID59523542
Molecular FormulaC44H60BF2N6O8S2+
Molecular Weight913.94 g/mol
Exact Mass913.40
IUPAC Name3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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)N[C@@H](CS(=O)(=O)O)C(=O)NCCN(C)CCCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H59BF2N6O8S2/c1-32-28-35(51-38(32)30-39-34(12-9-25-53(3,4)5)29-40(41-13-11-27-62-41)52(39)45(51,46)47)19-16-33-17-20-36(21-18-33)61-26-10-14-42(54)49-37(31-63(58,59)60)44(57)48-22-24-50(2)23-8-6-7-15-43(55)56/h11,13,16-21,27-30,37H,6-10,12,14-15,22-26,31H2,1-5H3,(H3-,48,49,54,55,56,57,58,59,60)/p+1/b19-16+/t37-/m0/s1
InChIKeyHHQZSXXZQGOBDI-XPEOKWCOSA-O
XLogP5.76
TPSA170.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.94
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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 59523542) is 3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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)N[C@@H](CS(=O)(=O)O)C(=O)NCCN(C)CCCCCC(=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-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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 HHQZSXXZQGOBDI-XPEOKWCOSA-O. The full InChI is InChI=1S/C44H59BF2N6O8S2/c1-32-28-35(51-38(32)30-39-34(12-9-25-53(3,4)5)29-40(41-13-11-27-62-41)52(39)45(51,46)47)19-16-33-17-20-36(21-18-33)61-26-10-14-42(54)49-37(31-63(58,59)60)44(57)48-22-24-50(2)23-8-6-7-15-43(55)56/h11,13,16-21,27-30,37H,6-10,12,14-15,22-26,31H2,1-5H3,(H3-,48,49,54,55,56,57,58,59,60)/p+1/b19-16+/t37-/m0/s1.
What are the key properties of 3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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 913.94 g/mol, XLogP of 5.76, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-[(E)-2-[4-[4-[[(2R)-1-[2-[5-carboxypentyl(methyl)amino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]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 59523542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).