[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium

C34H43N2O5+ — CID 118638227

IUPAC[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
SMILESCCCCOC(=O)c1ccccc1-c1c2cc/c(=[N+](\CC)CCOC)cc-2oc2cc(N(CC)CCOC)ccc12
InChIInChI=1S/C34H43N2O5/c1-6-9-20-40-34(37)28-13-11-10-12-27(28)33-29-16-14-25(35(7-2)18-21-38-4)23-31(29)41-32-24-26(15-17-30(32)33)36(8-3)19-22-39-5/h10-17,23-24H,6-9,18-22H2,1-5H3/q+1
InChIKeyQJTUQGPRZMJLPR-UHFFFAOYSA-N
MW559.73 g/mol
LogP6.07
Rot. Bonds14

About [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium

[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium (PubChem CID 118638227) has the molecular formula C34H43N2O5+ and a molecular weight of 559.73 g/mol. Its IUPAC name is [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
PubChem CID118638227
Molecular FormulaC34H43N2O5+
Molecular Weight559.73 g/mol
Exact Mass559.32
IUPAC Name[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
SMILESCCCCOC(=O)c1ccccc1-c1c2cc/c(=[N+](\CC)CCOC)cc-2oc2cc(N(CC)CCOC)ccc12
InChIInChI=1S/C34H43N2O5/c1-6-9-20-40-34(37)28-13-11-10-12-27(28)33-29-16-14-25(35(7-2)18-21-38-4)23-31(29)41-32-24-26(15-17-30(32)33)36(8-3)19-22-39-5/h10-17,23-24H,6-9,18-22H2,1-5H3/q+1
InChIKeyQJTUQGPRZMJLPR-UHFFFAOYSA-N
XLogP6.07
TPSA64.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium
CID 121246718
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543982

Frequently Asked Questions

What is the IUPAC name of [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium?
The IUPAC name of [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium (CID 118638227) is [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium.
What is the SMILES notation for [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium?
The canonical SMILES for [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium is CCCCOC(=O)c1ccccc1-c1c2cc/c(=[N+](\CC)CCOC)cc-2oc2cc(N(CC)CCOC)ccc12.
What is the InChIKey of [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium?
The InChIKey is QJTUQGPRZMJLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N2O5/c1-6-9-20-40-34(37)28-13-11-10-12-27(28)33-29-16-14-25(35(7-2)18-21-38-4)23-31(29)41-32-24-26(15-17-30(32)33)36(8-3)19-22-39-5/h10-17,23-24H,6-9,18-22H2,1-5H3/q+1.
What are the key properties of [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium?
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium has a molecular weight of 559.73 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium is sourced from PubChem (CID 118638227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).