1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide

C46H62N12O10+2 — CID 23528598

IUPAC1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(NC(=O)C[n+]2cccc(C(=O)NCCCCCCCCNOCc3ccc[n+](CC(=O)Nc4ccc(NNC(=O)C(=O)N(C)CO)c(C)c4)c3)c2)ccc1NNC(=O)C(=O)NCCO
InChIInChI=1S/C46H60N12O10/c1-32-24-37(14-16-38(32)52-54-44(65)43(64)48-20-23-59)51-41(62)29-58-22-11-13-35(27-58)42(63)47-18-8-6-4-5-7-9-19-49-68-30-34-12-10-21-57(26-34)28-40(61)50-36-15-17-39(33(2)25-36)53-55-45(66)46(67)56(3)31-60/h10-17,21-22,24-27,49,59-60H,4-9,18-20,23,28-31H2,1-3H3,(H6-2,47,48,50,51,52,53,54,55,61,62,63,64,65,66,67)/p+2
InChIKeyAAOCJTNWZJZHPT-UHFFFAOYSA-P
MW943.08 g/mol
LogP0.35
Rot. Bonds26

About 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide

1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide (PubChem CID 23528598) has the molecular formula C46H62N12O10+2 and a molecular weight of 943.08 g/mol. Its IUPAC name is 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
PubChem CID23528598
Molecular FormulaC46H62N12O10+2
Molecular Weight943.08 g/mol
Exact Mass942.47
IUPAC Name1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(NC(=O)C[n+]2cccc(C(=O)NCCCCCCCCNOCc3ccc[n+](CC(=O)Nc4ccc(NNC(=O)C(=O)N(C)CO)c(C)c4)c3)c2)ccc1NNC(=O)C(=O)NCCO
InChIInChI=1S/C46H60N12O10/c1-32-24-37(14-16-38(32)52-54-44(65)43(64)48-20-23-59)51-41(62)29-58-22-11-13-35(27-58)42(63)47-18-8-6-4-5-7-9-19-49-68-30-34-12-10-21-57(26-34)28-40(61)50-36-15-17-39(33(2)25-36)53-55-45(66)46(67)56(3)31-60/h10-17,21-22,24-27,49,59-60H,4-9,18-20,23,28-31H2,1-3H3,(H6-2,47,48,50,51,52,53,54,55,61,62,63,64,65,66,67)/p+2
InChIKeyAAOCJTNWZJZHPT-UHFFFAOYSA-P
XLogP0.35
TPSA288.45 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.08
LogP ≤ 50.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide with MolForge

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Related Compounds

N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide
CID 58883970
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
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
4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 21362096
[3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium
CID 25084547
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-(diethylamino)-2-methylphenyl]-N-(5-hydroxypentyl)oxamide
CID 108525861
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride
CID 10183080
N-[4-[4-(ethylsulfonylamino)-3-methylanilino]-4-oxobutyl]benzamide
CID 55947808
N'-(4-fluoro-2-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 124624751
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide (CID 23528598) is 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide is Cc1cc(NC(=O)C[n+]2cccc(C(=O)NCCCCCCCCNOCc3ccc[n+](CC(=O)Nc4ccc(NNC(=O)C(=O)N(C)CO)c(C)c4)c3)c2)ccc1NNC(=O)C(=O)NCCO.
What is the InChIKey of 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?
The InChIKey is AAOCJTNWZJZHPT-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H60N12O10/c1-32-24-37(14-16-38(32)52-54-44(65)43(64)48-20-23-59)51-41(62)29-58-22-11-13-35(27-58)42(63)47-18-8-6-4-5-7-9-19-49-68-30-34-12-10-21-57(26-34)28-40(61)50-36-15-17-39(33(2)25-36)53-55-45(66)46(67)56(3)31-60/h10-17,21-22,24-27,49,59-60H,4-9,18-20,23,28-31H2,1-3H3,(H6-2,47,48,50,51,52,53,54,55,61,62,63,64,65,66,67)/p+2.
What are the key properties of 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?
1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide has a molecular weight of 943.08 g/mol, XLogP of 0.35, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]-N-[8-[[1-[2-[4-[2-[2-[hydroxymethyl(methyl)amino]-2-oxoacetyl]hydrazinyl]-3-methylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 23528598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).