3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate

C45H37N3O6S — CID 156621576

IUPAC3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESO=[N+]([O-])c1ccc(COc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2C=Cc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C45H37N3O6S/c49-48(50)42-24-16-34(17-25-42)33-54-45-32-38(35-22-26-41(27-23-35)47(39-10-3-1-4-11-39)40-12-5-2-6-13-40)21-20-37(45)19-18-36-28-30-46(29-9-31-55(51,52)53)44-15-8-7-14-43(36)44/h1-8,10-28,30,32H,9,29,31,33H2
InChIKeyYWVLNJLPWFCDIL-UHFFFAOYSA-N
MW747.87 g/mol
LogP9.86
Rot. Bonds14

About 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate

3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 156621576) has the molecular formula C45H37N3O6S and a molecular weight of 747.87 g/mol. Its IUPAC name is 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
PubChem CID156621576
Molecular FormulaC45H37N3O6S
Molecular Weight747.87 g/mol
Exact Mass747.24
IUPAC Name3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESO=[N+]([O-])c1ccc(COc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2C=Cc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C45H37N3O6S/c49-48(50)42-24-16-34(17-25-42)33-54-45-32-38(35-22-26-41(27-23-35)47(39-10-3-1-4-11-39)40-12-5-2-6-13-40)21-20-37(45)19-18-36-28-30-46(29-9-31-55(51,52)53)44-15-8-7-14-43(36)44/h1-8,10-28,30,32H,9,29,31,33H2
InChIKeyYWVLNJLPWFCDIL-UHFFFAOYSA-N
XLogP9.86
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate (CID 156621576) is 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate is O=[N+]([O-])c1ccc(COc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2C=Cc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1.
What is the InChIKey of 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is YWVLNJLPWFCDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3O6S/c49-48(50)42-24-16-34(17-25-42)33-54-45-32-38(35-22-26-41(27-23-35)47(39-10-3-1-4-11-39)40-12-5-2-6-13-40)21-20-37(45)19-18-36-28-30-46(29-9-31-55(51,52)53)44-15-8-7-14-43(36)44/h1-8,10-28,30,32H,9,29,31,33H2.
What are the key properties of 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 747.87 g/mol, XLogP of 9.86, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[(4-nitrophenyl)methoxy]-4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 156621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).