[2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium

C24H33N5O2S+2 — CID 163944991

IUPAC[2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium
SMILESCSCCC(NC(=O)c1ccc(COc2ccc[nH+]c2)cc1C1=CCCC=C1)C([NH3+])NN
InChIInChI=1S/C24H31N5O2S/c1-32-13-11-22(23(25)29-26)28-24(30)20-10-9-17(16-31-19-8-5-12-27-15-19)14-21(20)18-6-3-2-4-7-18/h3,5-10,12,14-15,22-23,29H,2,4,11,13,16,25-26H2,1H3,(H,28,30)/p+2
InChIKeyRUHWJJGDXJEOLC-UHFFFAOYSA-P
MW455.63 g/mol
LogP1.70
Rot. Bonds11

About [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium

[2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium (PubChem CID 163944991) has the molecular formula C24H33N5O2S+2 and a molecular weight of 455.63 g/mol. Its IUPAC name is [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium.

Molecular Properties

Compound Name[2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium
PubChem CID163944991
Molecular FormulaC24H33N5O2S+2
Molecular Weight455.63 g/mol
Exact Mass455.23
IUPAC Name[2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium
SMILESCSCCC(NC(=O)c1ccc(COc2ccc[nH+]c2)cc1C1=CCCC=C1)C([NH3+])NN
InChIInChI=1S/C24H31N5O2S/c1-32-13-11-22(23(25)29-26)28-24(30)20-10-9-17(16-31-19-8-5-12-27-15-19)14-21(20)18-6-3-2-4-7-18/h3,5-10,12,14-15,22-23,29H,2,4,11,13,16,25-26H2,1H3,(H,28,30)/p+2
InChIKeyRUHWJJGDXJEOLC-UHFFFAOYSA-P
XLogP1.70
TPSA118.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide
CID 163944992
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
CID 20624298
2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate
CID 20699501
methyl 2-[[4-[3-(cyclohexylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699770
methyl (2S)-2-[[4-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948828
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
(2S)-2-[[2-(2-methylphenyl)-4-[2-(2-phenoxyphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67632998

Frequently Asked Questions

What is the IUPAC name of [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium?
The IUPAC name of [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium (CID 163944991) is [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium.
What is the SMILES notation for [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium?
The canonical SMILES for [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium is CSCCC(NC(=O)c1ccc(COc2ccc[nH+]c2)cc1C1=CCCC=C1)C([NH3+])NN.
What is the InChIKey of [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium?
The InChIKey is RUHWJJGDXJEOLC-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H31N5O2S/c1-32-13-11-22(23(25)29-26)28-24(30)20-10-9-17(16-31-19-8-5-12-27-15-19)14-21(20)18-6-3-2-4-7-18/h3,5-10,12,14-15,22-23,29H,2,4,11,13,16,25-26H2,1H3,(H,28,30)/p+2.
What are the key properties of [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium?
[2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium has a molecular weight of 455.63 g/mol, XLogP of 1.70, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium is sourced from PubChem (CID 163944991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).