methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate

C56H44N6O4+4 — CID 123331250

IUPACmethyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1c2ccc(N)c(C[n+]3ccc(-c4cc[n+](Cc5ccc(C[n+]6ccc(-c7cc[n+](CC#N)cc7)cc6)cc5)cc4)cc3)c2oc2c1ccc1cccc(=O)c12
InChIInChI=1S/C56H43N6O4/c1-65-56(64)46-7-3-2-6-45(46)53-47-15-16-50(58)49(54(47)66-55-48(53)14-13-44-5-4-8-51(63)52(44)55)37-62-32-23-43(24-33-62)42-21-30-61(31-22-42)36-39-11-9-38(10-12-39)35-60-28-19-41(20-29-60)40-17-26-59(27-18-40)34-25-57/h2-24,26-33H,34-37H2,1H3,(H-,58,63)/q+3/p+1
InChIKeyWIXNJVKQDDGAQW-UHFFFAOYSA-O
MW865.01 g/mol
LogP8.29
Rot. Bonds11

About methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate

methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate (PubChem CID 123331250) has the molecular formula C56H44N6O4+4 and a molecular weight of 865.01 g/mol. Its IUPAC name is methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate
PubChem CID123331250
Molecular FormulaC56H44N6O4+4
Molecular Weight865.01 g/mol
Exact Mass864.34
IUPAC Namemethyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1c2ccc(N)c(C[n+]3ccc(-c4cc[n+](Cc5ccc(C[n+]6ccc(-c7cc[n+](CC#N)cc7)cc6)cc5)cc4)cc3)c2oc2c1ccc1cccc(=O)c12
InChIInChI=1S/C56H43N6O4/c1-65-56(64)46-7-3-2-6-45(46)53-47-15-16-50(58)49(54(47)66-55-48(53)14-13-44-5-4-8-51(63)52(44)55)37-62-32-23-43(24-33-62)42-21-30-61(31-22-42)36-39-11-9-38(10-12-39)35-60-28-19-41(20-29-60)40-17-26-59(27-18-40)34-25-57/h2-24,26-33H,34-37H2,1H3,(H-,58,63)/q+3/p+1
InChIKeyWIXNJVKQDDGAQW-UHFFFAOYSA-O
XLogP8.29
TPSA121.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate 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

methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate
CID 71487554
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
CID 18693016
2-[4-[[(2-acetylquinolin-8-yl)amino]methyl]-3-amino-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
CID 123975042
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-6-amino-2-chloro-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid;carbon dioxide
CID 123442984
methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 8702041
methyl 2-tetracen-5-ylbenzoate
CID 86720844
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 88911622
8-[[3-amino-9-(5-carboxy-2-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
CID 24872260
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate?
The IUPAC name of methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate (CID 123331250) is methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate.
What is the SMILES notation for methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate?
The canonical SMILES for methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate is COC(=O)c1ccccc1-c1c2ccc(N)c(C[n+]3ccc(-c4cc[n+](Cc5ccc(C[n+]6ccc(-c7cc[n+](CC#N)cc7)cc6)cc5)cc4)cc3)c2oc2c1ccc1cccc(=O)c12.
What is the InChIKey of methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate?
The InChIKey is WIXNJVKQDDGAQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H43N6O4/c1-65-56(64)46-7-3-2-6-45(46)53-47-15-16-50(58)49(54(47)66-55-48(53)14-13-44-5-4-8-51(63)52(44)55)37-62-32-23-43(24-33-62)42-21-30-61(31-22-42)36-39-11-9-38(10-12-39)35-60-28-19-41(20-29-60)40-17-26-59(27-18-40)34-25-57/h2-24,26-33H,34-37H2,1H3,(H-,58,63)/q+3/p+1.
What are the key properties of methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate?
methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate has a molecular weight of 865.01 g/mol, XLogP of 8.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-amino-11-[[4-[1-[[4-[[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-1-oxobenzo[c]xanthen-7-yl]benzoate is sourced from PubChem (CID 123331250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).