[7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium

C46H53F2N4O7S+ — CID 168817960

IUPAC[7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(CCOCCOCCOCCNCC(O)COc1ccc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)c1)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C46H53F2N4O7S/c1-51(2)37-12-15-41-45(26-37)60-46-27-38(13-16-42(46)50-41)52(3)19-21-55-23-25-56-24-22-54-20-18-49-29-39(53)32-57-40-14-17-43(58-30-33-4-8-35(47)9-5-33)44(28-40)59-31-34-6-10-36(48)11-7-34/h4-17,26-28,39,49,53H,18-25,29-32H2,1-3H3/q+1
InChIKeyPWWKYQDCXNDTHQ-UHFFFAOYSA-N
MW844.01 g/mol
LogP6.38
Rot. Bonds24

About [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium

[7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 168817960) has the molecular formula C46H53F2N4O7S+ and a molecular weight of 844.01 g/mol. Its IUPAC name is [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium
PubChem CID168817960
Molecular FormulaC46H53F2N4O7S+
Molecular Weight844.01 g/mol
Exact Mass843.36
IUPAC Name[7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(CCOCCOCCOCCNCC(O)COc1ccc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)c1)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C46H53F2N4O7S/c1-51(2)37-12-15-41-45(26-37)60-46-27-38(13-16-42(46)50-41)52(3)19-21-55-23-25-56-24-22-54-20-18-49-29-39(53)32-57-40-14-17-43(58-30-33-4-8-35(47)9-5-33)44(28-40)59-31-34-6-10-36(48)11-7-34/h4-17,26-28,39,49,53H,18-25,29-32H2,1-3H3/q+1
InChIKeyPWWKYQDCXNDTHQ-UHFFFAOYSA-N
XLogP6.38
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.01
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol
CID 153397125
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
1-(4-fluorophenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 60632924
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 168818068
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930
1-(4-fluorophenoxy)-3-[3-(2-methoxyethoxy)propylamino]propan-2-ol
CID 103603634
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol
CID 5235392
6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
CID 17244955
1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470

Frequently Asked Questions

What is the IUPAC name of [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium (CID 168817960) is [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium is CN(CCOCCOCCOCCNCC(O)COc1ccc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)c1)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is PWWKYQDCXNDTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F2N4O7S/c1-51(2)37-12-15-41-45(26-37)60-46-27-38(13-16-42(46)50-41)52(3)19-21-55-23-25-56-24-22-54-20-18-49-29-39(53)32-57-40-14-17-43(58-30-33-4-8-35(47)9-5-33)44(28-40)59-31-34-6-10-36(48)11-7-34/h4-17,26-28,39,49,53H,18-25,29-32H2,1-3H3/q+1.
What are the key properties of [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium?
[7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 844.01 g/mol, XLogP of 6.38, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[2-[2-[2-[[3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 168817960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).