2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate

C114H133N12O21+ — CID 161443713

IUPAC2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCC1CCCCN1c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+]4/CCCCC4CCOC(=O)NC)cc-3oc2c1.CNC(=O)OCCC1CCCCN1c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+]4/CCCCC4CCOC(=O)NC)cc-3oc2c1.CNC(=O)OCCC1CCCCN1c1ccc2c(c1)Oc1cc(N3CCCCC3CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/3C38H44N4O7/c1-39-36(44)46-21-17-25-9-5-7-19-41(25)27-13-15-31-33(23-27)48-34-24-28(42-20-8-6-10-26(42)18-22-47-37(45)40-2)14-16-32(34)38(31)30-12-4-3-11-29(30)35(43)49-38;2*1-39-37(45)47-21-17-25-9-5-7-19-41(25)27-13-15-31-33(23-27)49-34-24-28(42-20-8-6-10-26(42)18-22-48-38(46)40-2)14-16-32(34)35(31)29-11-3-4-12-30(29)36(43)44/h3-4,11-16,23-26H,5-10,17-22H2,1-2H3,(H,39,44)(H,40,45);2*3-4,11-16,23-26H,5-10,17-22H2,1-2H3,(H2-,39,40,43,44,45,46)/p+1
InChIKeyVZPUCTHCJXQIBP-UHFFFAOYSA-O
MW2007.38 g/mol
LogP17.29
Rot. Bonds26

About 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate

2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate (PubChem CID 161443713) has the molecular formula C114H133N12O21+ and a molecular weight of 2007.38 g/mol. Its IUPAC name is 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate
PubChem CID161443713
Molecular FormulaC114H133N12O21+
Molecular Weight2007.38 g/mol
Exact Mass2005.97
IUPAC Name2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCC1CCCCN1c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+]4/CCCCC4CCOC(=O)NC)cc-3oc2c1.CNC(=O)OCCC1CCCCN1c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+]4/CCCCC4CCOC(=O)NC)cc-3oc2c1.CNC(=O)OCCC1CCCCN1c1ccc2c(c1)Oc1cc(N3CCCCC3CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/3C38H44N4O7/c1-39-36(44)46-21-17-25-9-5-7-19-41(25)27-13-15-31-33(23-27)48-34-24-28(42-20-8-6-10-26(42)18-22-47-37(45)40-2)14-16-32(34)38(31)30-12-4-3-11-29(30)35(43)49-38;2*1-39-37(45)47-21-17-25-9-5-7-19-41(25)27-13-15-31-33(23-27)49-34-24-28(42-20-8-6-10-26(42)18-22-48-38(46)40-2)14-16-32(34)35(31)29-11-3-4-12-30(29)36(43)44/h3-4,11-16,23-26H,5-10,17-22H2,1-2H3,(H,39,44)(H,40,45);2*3-4,11-16,23-26H,5-10,17-22H2,1-2H3,(H2-,39,40,43,44,45,46)/p+1
InChIKeyVZPUCTHCJXQIBP-UHFFFAOYSA-O
XLogP17.29
TPSA388.20 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002007.38
LogP ≤ 517.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate
CID 91865179
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
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
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772589
(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
(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
(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
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
CID 140772581
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate?
The IUPAC name of 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate (CID 161443713) is 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate?
The canonical SMILES for 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate is CNC(=O)OCCC1CCCCN1c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+]4/CCCCC4CCOC(=O)NC)cc-3oc2c1.CNC(=O)OCCC1CCCCN1c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+]4/CCCCC4CCOC(=O)NC)cc-3oc2c1.CNC(=O)OCCC1CCCCN1c1ccc2c(c1)Oc1cc(N3CCCCC3CCOC(=O)NC)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate?
The InChIKey is VZPUCTHCJXQIBP-UHFFFAOYSA-O. The full InChI is InChI=1S/3C38H44N4O7/c1-39-36(44)46-21-17-25-9-5-7-19-41(25)27-13-15-31-33(23-27)48-34-24-28(42-20-8-6-10-26(42)18-22-47-37(45)40-2)14-16-32(34)38(31)30-12-4-3-11-29(30)35(43)49-38;2*1-39-37(45)47-21-17-25-9-5-7-19-41(25)27-13-15-31-33(23-27)49-34-24-28(42-20-8-6-10-26(42)18-22-48-38(46)40-2)14-16-32(34)35(31)29-11-3-4-12-30(29)36(43)44/h3-4,11-16,23-26H,5-10,17-22H2,1-2H3,(H,39,44)(H,40,45);2*3-4,11-16,23-26H,5-10,17-22H2,1-2H3,(H2-,39,40,43,44,45,46)/p+1.
What are the key properties of 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate?
2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate has a molecular weight of 2007.38 g/mol, XLogP of 17.29, 26 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoate;2-[3-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid;2-[1-[6'-[2-[2-(methylcarbamoyloxy)ethyl]piperidin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperidin-2-yl]ethyl N-methylcarbamate is sourced from PubChem (CID 161443713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).