ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium

C41H41N4O8S+ — CID 130374732

IUPACethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
SMILESCCN(CCOC(=O)Nc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/CC)CCOC(=O)Nc4ccccc4)cc-3oc2c1
InChIInChI=1S/C41H40N4O8S/c1-3-44(23-25-51-40(46)42-29-13-7-5-8-14-29)31-19-21-33-36(27-31)53-37-28-32(45(4-2)24-26-52-41(47)43-30-15-9-6-10-16-30)20-22-34(37)39(33)35-17-11-12-18-38(35)54(48,49)50/h5-22,27-28H,3-4,23-26H2,1-2H3,(H2-,42,43,46,47,48,49,50)/p+1
InChIKeyMLRKBBPBEAEWOL-UHFFFAOYSA-O
MW749.87 g/mol
LogP7.57
Rot. Bonds13

About ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium

ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium (PubChem CID 130374732) has the molecular formula C41H41N4O8S+ and a molecular weight of 749.87 g/mol. Its IUPAC name is ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
PubChem CID130374732
Molecular FormulaC41H41N4O8S+
Molecular Weight749.87 g/mol
Exact Mass749.26
IUPAC Nameethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
SMILESCCN(CCOC(=O)Nc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/CC)CCOC(=O)Nc4ccccc4)cc-3oc2c1
InChIInChI=1S/C41H40N4O8S/c1-3-44(23-25-51-40(46)42-29-13-7-5-8-14-29)31-19-21-33-36(27-31)53-37-28-32(45(4-2)24-26-52-41(47)43-30-15-9-6-10-16-30)20-22-34(37)39(33)35-17-11-12-18-38(35)54(48,49)50/h5-22,27-28H,3-4,23-26H2,1-2H3,(H2-,42,43,46,47,48,49,50)/p+1
InChIKeyMLRKBBPBEAEWOL-UHFFFAOYSA-O
XLogP7.57
TPSA150.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
CID 163469746
2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
CID 130377511
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
CID 87584363
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium
CID 134338370
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145

Frequently Asked Questions

What is the IUPAC name of ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium?
The IUPAC name of ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium (CID 130374732) is ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium.
What is the SMILES notation for ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium?
The canonical SMILES for ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium is CCN(CCOC(=O)Nc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/CC)CCOC(=O)Nc4ccccc4)cc-3oc2c1.
What is the InChIKey of ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium?
The InChIKey is MLRKBBPBEAEWOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H40N4O8S/c1-3-44(23-25-51-40(46)42-29-13-7-5-8-14-29)31-19-21-33-36(27-31)53-37-28-32(45(4-2)24-26-52-41(47)43-30-15-9-6-10-16-30)20-22-34(37)39(33)35-17-11-12-18-38(35)54(48,49)50/h5-22,27-28H,3-4,23-26H2,1-2H3,(H2-,42,43,46,47,48,49,50)/p+1.
What are the key properties of ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium?
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium has a molecular weight of 749.87 g/mol, XLogP of 7.57, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium is sourced from PubChem (CID 130374732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).