[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

C41H37N2O5+ — CID 140765392

IUPAC[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESC=CC(=O)OCCOC(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12
InChIInChI=1S/C41H36N2O5/c1-6-37(44)46-21-22-47-41(45)32-16-8-7-15-31(32)38-33-19-17-29(42-39-25(2)11-9-12-26(39)3)23-35(33)48-36-24-30(18-20-34(36)38)43-40-27(4)13-10-14-28(40)5/h6-20,23-24,42H,1,21-22H2,2-5H3/p+1/b43-30+
InChIKeyXEZKIVUQOZSUFC-BJSJXSMNSA-O
MW637.76 g/mol
LogP7.38
Rot. Bonds9

About [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (PubChem CID 140765392) has the molecular formula C41H37N2O5+ and a molecular weight of 637.76 g/mol. Its IUPAC name is [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.

Molecular Properties

Compound Name[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
PubChem CID140765392
Molecular FormulaC41H37N2O5+
Molecular Weight637.76 g/mol
Exact Mass637.27
IUPAC Name[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESC=CC(=O)OCCOC(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12
InChIInChI=1S/C41H36N2O5/c1-6-37(44)46-21-22-47-41(45)32-16-8-7-15-31(32)38-33-19-17-29(42-39-25(2)11-9-12-26(39)3)23-35(33)48-36-24-30(18-20-34(36)38)43-40-27(4)13-10-14-28(40)5/h6-20,23-24,42H,1,21-22H2,2-5H3/p+1/b43-30+
InChIKeyXEZKIVUQOZSUFC-BJSJXSMNSA-O
XLogP7.38
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
[4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
CID 140765400
2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
CID 135611673
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate
CID 122683304
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The IUPAC name of [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (CID 140765392) is [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.
What is the SMILES notation for [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The canonical SMILES for [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is C=CC(=O)OCCOC(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12.
What is the InChIKey of [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The InChIKey is XEZKIVUQOZSUFC-BJSJXSMNSA-O. The full InChI is InChI=1S/C41H36N2O5/c1-6-37(44)46-21-22-47-41(45)32-16-8-7-15-31(32)38-33-19-17-29(42-39-25(2)11-9-12-26(39)3)23-35(33)48-36-24-30(18-20-34(36)38)43-40-27(4)13-10-14-28(40)5/h6-20,23-24,42H,1,21-22H2,2-5H3/p+1/b43-30+.
What are the key properties of [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium has a molecular weight of 637.76 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is sourced from PubChem (CID 140765392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).