N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide

C59H82N13O5+ — CID 123879810

IUPACN-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide
SMILESCNCCN(C)Cc1cn(CC(C)Oc2ccc(-c3c(C)[nH][n+](COCCCOc4ccc(-c5cnn(C)c5CN(C)CCNC)cc4)c3CN(C)CCNC)cc2)nc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIInChI=1S/C59H81N13O5/c1-43(37-71-39-48(38-67(7)31-28-60-3)58(66-71)47-20-26-51(27-21-47)77-56-15-12-11-14-52(56)59(73)63-6)76-50-24-18-46(19-25-50)57-44(2)65-72(55(57)41-69(9)33-30-62-5)42-74-34-13-35-75-49-22-16-45(17-23-49)53-36-64-70(10)54(53)40-68(8)32-29-61-4/h11-12,14-27,36,39,43,60-62H,13,28-35,37-38,40-42H2,1-10H3,(H,63,73)/p+1
InChIKeyCUSMOTFIWWPVMS-UHFFFAOYSA-O
MW1053.39 g/mol
LogP6.56
Rot. Bonds32

About N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide

N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide (PubChem CID 123879810) has the molecular formula C59H82N13O5+ and a molecular weight of 1053.39 g/mol. Its IUPAC name is N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide.

Molecular Properties

Compound NameN-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide
PubChem CID123879810
Molecular FormulaC59H82N13O5+
Molecular Weight1053.39 g/mol
Exact Mass1052.66
IUPAC NameN-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide
SMILESCNCCN(C)Cc1cn(CC(C)Oc2ccc(-c3c(C)[nH][n+](COCCCOc4ccc(-c5cnn(C)c5CN(C)CCNC)cc4)c3CN(C)CCNC)cc2)nc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIInChI=1S/C59H81N13O5/c1-43(37-71-39-48(38-67(7)31-28-60-3)58(66-71)47-20-26-51(27-21-47)77-56-15-12-11-14-52(56)59(73)63-6)76-50-24-18-46(19-25-50)57-44(2)65-72(55(57)41-69(9)33-30-62-5)42-74-34-13-35-75-49-22-16-45(17-23-49)53-36-64-70(10)54(53)40-68(8)32-29-61-4/h11-12,14-27,36,39,43,60-62H,13,28-35,37-38,40-42H2,1-10H3,(H,63,73)/p+1
InChIKeyCUSMOTFIWWPVMS-UHFFFAOYSA-O
XLogP6.56
TPSA167.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.39
LogP ≤ 56.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide with MolForge

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Related Compounds

2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide
CID 123937242
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-5-(trifluoromethyl)benzamide;N-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-methylidenepyrrolidin-1-yl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157177571
(15R)-19-fluoro-15-isobutyl-10-{[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131907617
(15R)-10-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-19-fluoro-15-isobutyl-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131946394
N,N-dimethyl-5-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[3-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-5-propan-2-ylphenyl]propyl]pyrazol-4-yl]-2-phenoxybenzamide
CID 123219166
3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
CID 123410888
N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 123963977
3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide
CID 131966235
3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
CID 131966236
3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide
CID 131966294
N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide
CID 137252424
N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
CID 138517279

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide?
The IUPAC name of N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide (CID 123879810) is N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide.
What is the SMILES notation for N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide?
The canonical SMILES for N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide is CNCCN(C)Cc1cn(CC(C)Oc2ccc(-c3c(C)[nH][n+](COCCCOc4ccc(-c5cnn(C)c5CN(C)CCNC)cc4)c3CN(C)CCNC)cc2)nc1-c1ccc(Oc2ccccc2C(=O)NC)cc1.
What is the InChIKey of N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide?
The InChIKey is CUSMOTFIWWPVMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H81N13O5/c1-43(37-71-39-48(38-67(7)31-28-60-3)58(66-71)47-20-26-51(27-21-47)77-56-15-12-11-14-52(56)59(73)63-6)76-50-24-18-46(19-25-50)57-44(2)65-72(55(57)41-69(9)33-30-62-5)42-74-34-13-35-75-49-22-16-45(17-23-49)53-36-64-70(10)54(53)40-68(8)32-29-61-4/h11-12,14-27,36,39,43,60-62H,13,28-35,37-38,40-42H2,1-10H3,(H,63,73)/p+1.
What are the key properties of N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide?
N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide has a molecular weight of 1053.39 g/mol, XLogP of 6.56, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-[4-[5-methyl-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2-[3-[4-[1-methyl-5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]propoxymethyl]-1H-pyrazol-2-ium-4-yl]phenoxy]propyl]pyrazol-3-yl]phenoxy]benzamide is sourced from PubChem (CID 123879810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).