diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium

C50H57N4O7+ — CID 149005350

IUPACdiethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCC(CCCOc4c(/N=N/c5cc(OC)c(OC)c(OC)c5)ccc(OC)c4C)CC3)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C50H57N4O7/c1-9-53(10-2)36-18-20-40-44(31-36)61-43-28-32(3)17-19-39(43)47(40)37-15-11-12-16-38(37)50(55)54-25-23-34(24-26-54)14-13-27-60-48-33(4)42(56-5)22-21-41(48)52-51-35-29-45(57-6)49(59-8)46(30-35)58-7/h11-12,15-22,28-31,34H,9-10,13-14,23-27H2,1-8H3/q+1/b52-51+
InChIKeyQALORXDDEPXFFA-WYYOLBRMSA-N
MW826.03 g/mol
LogP10.79
Rot. Bonds15

About diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium

diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium (PubChem CID 149005350) has the molecular formula C50H57N4O7+ and a molecular weight of 826.03 g/mol. Its IUPAC name is diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium
PubChem CID149005350
Molecular FormulaC50H57N4O7+
Molecular Weight826.03 g/mol
Exact Mass825.42
IUPAC Namediethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCC(CCCOc4c(/N=N/c5cc(OC)c(OC)c(OC)c5)ccc(OC)c4C)CC3)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C50H57N4O7/c1-9-53(10-2)36-18-20-40-44(31-36)61-43-28-32(3)17-19-39(43)47(40)37-15-11-12-16-38(37)50(55)54-25-23-34(24-26-54)14-13-27-60-48-33(4)42(56-5)22-21-41(48)52-51-35-29-45(57-6)49(59-8)46(30-35)58-7/h11-12,15-22,28-31,34H,9-10,13-14,23-27H2,1-8H3/q+1/b52-51+
InChIKeyQALORXDDEPXFFA-WYYOLBRMSA-N
XLogP10.79
TPSA107.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.03
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium with MolForge

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Related Compounds

[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174025
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164680249
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[(2R)-1-oxo-1-(5-oxohexylamino)-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 59523143
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144

Frequently Asked Questions

What is the IUPAC name of diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The IUPAC name of diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium (CID 149005350) is diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium.
What is the SMILES notation for diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The canonical SMILES for diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium is CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N3CCC(CCCOc4c(/N=N/c5cc(OC)c(OC)c(OC)c5)ccc(OC)c4C)CC3)c3ccc(C)cc3oc-2c1.
What is the InChIKey of diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
The InChIKey is QALORXDDEPXFFA-WYYOLBRMSA-N. The full InChI is InChI=1S/C50H57N4O7/c1-9-53(10-2)36-18-20-40-44(31-36)61-43-28-32(3)17-19-39(43)47(40)37-15-11-12-16-38(37)50(55)54-25-23-34(24-26-54)14-13-27-60-48-33(4)42(56-5)22-21-41(48)52-51-35-29-45(57-6)49(59-8)46(30-35)58-7/h11-12,15-22,28-31,34H,9-10,13-14,23-27H2,1-8H3/q+1/b52-51+.
What are the key properties of diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium?
diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium has a molecular weight of 826.03 g/mol, XLogP of 10.79, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[9-[2-[4-[3-[3-methoxy-2-methyl-6-[(3,4,5-trimethoxyphenyl)diazenyl]phenoxy]propyl]piperidine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]azanium is sourced from PubChem (CID 149005350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).