acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane

C127H119N6O21+ — CID 158625277

IUPACacetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane
SMILESC.C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CCOC(C)=O)Cc4ccccc4)cc-3oc2c1.C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](\CCOC(C)=O)Cc4ccccc4)cc-3oc2c1.C=CN(Cc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOC(C)=O)Cc3ccccc3)ccc1C21OC(=O)c2ccccc21.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/3C40H34N2O5.3C2H4O2.CH4/c1-3-41(26-29-12-6-4-7-13-29)31-18-20-35-37(24-31)46-38-25-32(42(22-23-45-28(2)43)27-30-14-8-5-9-15-30)19-21-36(38)40(35)34-17-11-10-16-33(34)39(44)47-40;2*1-3-41(26-29-12-6-4-7-13-29)31-18-20-35-37(24-31)47-38-25-32(42(22-23-46-28(2)43)27-30-14-8-5-9-15-30)19-21-36(38)39(35)33-16-10-11-17-34(33)40(44)45;3*1-2(3)4;/h3*3-21,24-25H,1,22-23,26-27H2,2H3;3*1H3,(H,3,4);1H4/p+1
InChIKeyCJOZTOODGJYKGR-UHFFFAOYSA-O
MW2065.37 g/mol
LogP22.73
Rot. Bonds32

About acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane

acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane (PubChem CID 158625277) has the molecular formula C127H119N6O21+ and a molecular weight of 2065.37 g/mol. Its IUPAC name is acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane.

Molecular Properties

Compound Nameacetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane
PubChem CID158625277
Molecular FormulaC127H119N6O21+
Molecular Weight2065.37 g/mol
Exact Mass2063.84
IUPAC Nameacetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane
SMILESC.C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CCOC(C)=O)Cc4ccccc4)cc-3oc2c1.C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](\CCOC(C)=O)Cc4ccccc4)cc-3oc2c1.C=CN(Cc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOC(C)=O)Cc3ccccc3)ccc1C21OC(=O)c2ccccc21.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/3C40H34N2O5.3C2H4O2.CH4/c1-3-41(26-29-12-6-4-7-13-29)31-18-20-35-37(24-31)46-38-25-32(42(22-23-45-28(2)43)27-30-14-8-5-9-15-30)19-21-36(38)40(35)34-17-11-10-16-33(34)39(44)47-40;2*1-3-41(26-29-12-6-4-7-13-29)31-18-20-35-37(24-31)47-38-25-32(42(22-23-46-28(2)43)27-30-14-8-5-9-15-30)19-21-36(38)39(35)33-16-10-11-17-34(33)40(44)45;3*1-2(3)4;/h3*3-21,24-25H,1,22-23,26-27H2,2H3;3*1H3,(H,3,4);1H4/p+1
InChIKeyCJOZTOODGJYKGR-UHFFFAOYSA-O
XLogP22.73
TPSA349.02 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002065.37
LogP ≤ 522.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane with MolForge

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Related Compounds

2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate
CID 20746162
2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid
CID 90854592
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate
CID 162082044
2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate
CID 20760989
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
2-[[6'-[ethenyl-[2-(methylcarbamoyloxy)ethyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate;methylcarbamic acid
CID 90777390
(E)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]xanthen-3-ylidene]-methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azanium;methane;1-methyl-3-[1,2,4,5-tetrakis(methylcarbamoylamino)-5-[methyl-[6'-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-3-yl]urea
CID 161121702
[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
CID 91043182
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
(E)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]xanthen-3-ylidene]-methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azanium;1-methyl-3-[1,2,4,5-tetrakis(methylcarbamoylamino)-5-[methyl-[6'-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-3-yl]urea
CID 91869354
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane?
The IUPAC name of acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane (CID 158625277) is acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane.
What is the SMILES notation for acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane?
The canonical SMILES for acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane is C.C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CCOC(C)=O)Cc4ccccc4)cc-3oc2c1.C=CN(Cc1ccccc1)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](\CCOC(C)=O)Cc4ccccc4)cc-3oc2c1.C=CN(Cc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOC(C)=O)Cc3ccccc3)ccc1C21OC(=O)c2ccccc21.CC(=O)O.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane?
The InChIKey is CJOZTOODGJYKGR-UHFFFAOYSA-O. The full InChI is InChI=1S/3C40H34N2O5.3C2H4O2.CH4/c1-3-41(26-29-12-6-4-7-13-29)31-18-20-35-37(24-31)46-38-25-32(42(22-23-45-28(2)43)27-30-14-8-5-9-15-30)19-21-36(38)40(35)34-17-11-10-16-33(34)39(44)47-40;2*1-3-41(26-29-12-6-4-7-13-29)31-18-20-35-37(24-31)47-38-25-32(42(22-23-46-28(2)43)27-30-14-8-5-9-15-30)19-21-36(38)39(35)33-16-10-11-17-34(33)40(44)45;3*1-2(3)4;/h3*3-21,24-25H,1,22-23,26-27H2,2H3;3*1H3,(H,3,4);1H4/p+1.
What are the key properties of acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane?
acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane has a molecular weight of 2065.37 g/mol, XLogP of 22.73, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane is sourced from PubChem (CID 158625277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).