N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide

C56H72N12O8+2 — CID 23528597

IUPACN-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)Nc2ccc(NNC(=O)C[n+]3cccc(C(=O)NCCCCCCNOCc4ccc[n+](CC(O)NNc5ccc(NC(=O)Nc6ccc(OCCCC)cc6)cc5)c4)c3)cc2)cc1
InChIInChI=1S/C56H70N12O8/c1-3-5-35-74-50-27-23-46(24-28-50)61-55(72)59-44-15-19-48(20-16-44)63-65-52(69)39-67-33-11-13-42(37-67)41-76-58-32-10-8-7-9-31-57-54(71)43-14-12-34-68(38-43)40-53(70)66-64-49-21-17-45(18-22-49)60-56(73)62-47-25-29-51(30-26-47)75-36-6-4-2/h11-30,33-34,37-38,52,58,63-65,69H,3-10,31-32,35-36,39-41H2,1-2H3,(H4-2,57,59,60,61,62,66,70,71,72,73)/p+2
InChIKeyBCWZJVIGFFYDLM-UHFFFAOYSA-P
MW1041.27 g/mol
LogP8.00
Rot. Bonds32

About N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide

N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 23528597) has the molecular formula C56H72N12O8+2 and a molecular weight of 1041.27 g/mol. Its IUPAC name is N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID23528597
Molecular FormulaC56H72N12O8+2
Molecular Weight1041.27 g/mol
Exact Mass1040.56
IUPAC NameN-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)Nc2ccc(NNC(=O)C[n+]3cccc(C(=O)NCCCCCCNOCc4ccc[n+](CC(O)NNc5ccc(NC(=O)Nc6ccc(OCCCC)cc6)cc5)c4)c3)cc2)cc1
InChIInChI=1S/C56H70N12O8/c1-3-5-35-74-50-27-23-46(24-28-50)61-55(72)59-44-15-19-48(20-16-44)63-65-52(69)39-67-33-11-13-42(37-67)41-76-58-32-10-8-7-9-31-57-54(71)43-14-12-34-68(38-43)40-53(70)66-64-49-21-17-45(18-22-49)60-56(73)62-47-25-29-51(30-26-47)75-36-6-4-2/h11-30,33-34,37-38,52,58,63-65,69H,3-10,31-32,35-36,39-41H2,1-2H3,(H4-2,57,59,60,61,62,66,70,71,72,73)/p+2
InChIKeyBCWZJVIGFFYDLM-UHFFFAOYSA-P
XLogP8.00
TPSA244.26 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.27
LogP ≤ 58.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide 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

1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide
CID 20652860
1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide
CID 20652862
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
CID 23528595
4-butoxy-N-hexadecylbenzamide
CID 4936106
1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
CID 58871716
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide
CID 67863955
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-[4-[(2,4-dimethyl-3-phenylphenyl)sulfonylamino]anilino]formamide;1-[2-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-[[3-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide;N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide;1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxyamino]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-carboxamide;1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide;molecular nitrogen
CID 91354223
N'-(4-butoxyphenyl)-N-heptyloxamide
CID 17201915
N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
CID 54825518

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 23528597) is N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide is CCCCOc1ccc(NC(=O)Nc2ccc(NNC(=O)C[n+]3cccc(C(=O)NCCCCCCNOCc4ccc[n+](CC(O)NNc5ccc(NC(=O)Nc6ccc(OCCCC)cc6)cc5)c4)c3)cc2)cc1.
What is the InChIKey of N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is BCWZJVIGFFYDLM-UHFFFAOYSA-P. The full InChI is InChI=1S/C56H70N12O8/c1-3-5-35-74-50-27-23-46(24-28-50)61-55(72)59-44-15-19-48(20-16-44)63-65-52(69)39-67-33-11-13-42(37-67)41-76-58-32-10-8-7-9-31-57-54(71)43-14-12-34-68(38-43)40-53(70)66-64-49-21-17-45(18-22-49)60-56(73)62-47-25-29-51(30-26-47)75-36-6-4-2/h11-30,33-34,37-38,52,58,63-65,69H,3-10,31-32,35-36,39-41H2,1-2H3,(H4-2,57,59,60,61,62,66,70,71,72,73)/p+2.
What are the key properties of N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 1041.27 g/mol, XLogP of 8.00, 32 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-hydroxyethyl]pyridin-1-ium-3-yl]methoxyamino]hexyl]-1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 23528597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).