4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium

C55H53N3O4P+ — CID 163471005

IUPAC4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium
SMILESCc1cc(C(=O)CN2CCN(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)ccc1-c1c2ccc(=O)cc-2oc2cc(N(C)c3ccc(O)cc3)ccc12
InChIInChI=1S/C55H52N3O4P/c1-40-36-41(20-27-49(40)55-50-28-23-43(56(2)42-21-24-44(59)25-22-42)37-53(50)62-54-38-45(60)26-29-51(54)55)52(61)39-58-33-31-57(32-34-58)30-12-13-35-63(46-14-6-3-7-15-46,47-16-8-4-9-17-47)48-18-10-5-11-19-48/h3-11,14-29,36-38H,12-13,30-35,39H2,1-2H3/p+1
InChIKeyYQJYRKTZYLVEMV-UHFFFAOYSA-O
MW851.02 g/mol
LogP9.92
Rot. Bonds14

About 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium

4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium (PubChem CID 163471005) has the molecular formula C55H53N3O4P+ and a molecular weight of 851.02 g/mol. Its IUPAC name is 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium
PubChem CID163471005
Molecular FormulaC55H53N3O4P+
Molecular Weight851.02 g/mol
Exact Mass850.38
IUPAC Name4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium
SMILESCc1cc(C(=O)CN2CCN(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)ccc1-c1c2ccc(=O)cc-2oc2cc(N(C)c3ccc(O)cc3)ccc12
InChIInChI=1S/C55H52N3O4P/c1-40-36-41(20-27-49(40)55-50-28-23-43(56(2)42-21-24-44(59)25-22-42)37-53(50)62-54-38-45(60)26-29-51(54)55)52(61)39-58-33-31-57(32-34-58)30-12-13-35-63(46-14-6-3-7-15-46,47-16-8-4-9-17-47)48-18-10-5-11-19-48/h3-11,14-29,36-38H,12-13,30-35,39H2,1-2H3/p+1
InChIKeyYQJYRKTZYLVEMV-UHFFFAOYSA-O
XLogP9.92
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
CID 71667902
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid
CID 167576268
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 46183977
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 159496593
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium?
The IUPAC name of 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium (CID 163471005) is 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium?
The canonical SMILES for 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium is Cc1cc(C(=O)CN2CCN(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)ccc1-c1c2ccc(=O)cc-2oc2cc(N(C)c3ccc(O)cc3)ccc12.
What is the InChIKey of 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium?
The InChIKey is YQJYRKTZYLVEMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H52N3O4P/c1-40-36-41(20-27-49(40)55-50-28-23-43(56(2)42-21-24-44(59)25-22-42)37-53(50)62-54-38-45(60)26-29-51(54)55)52(61)39-58-33-31-57(32-34-58)30-12-13-35-63(46-14-6-3-7-15-46,47-16-8-4-9-17-47)48-18-10-5-11-19-48/h3-11,14-29,36-38H,12-13,30-35,39H2,1-2H3/p+1.
What are the key properties of 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium?
4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium has a molecular weight of 851.02 g/mol, XLogP of 9.92, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium is sourced from PubChem (CID 163471005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).