N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide

C29H37IN4O4 — CID 159379677

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide
SMILESCCCCCC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)NCCc2ccc(O)c(O)c2)cc1.[I-]
InChIInChI=1S/C29H36N4O4.HI/c1-2-3-4-7-18-33-19-15-22(16-20-33)10-12-24-8-5-6-9-25(24)31-32-29(37)28(36)30-17-14-23-11-13-26(34)27(35)21-23;/h5-6,8-9,11,13,15-16,19-21H,2-4,7,10,12,14,17-18H2,1H3,(H4-,30,31,32,34,35,36,37);1H
InChIKeyMOLKDFWGFDCJCW-UHFFFAOYSA-N
MW632.54 g/mol
LogP0.56
Rot. Bonds13

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide (PubChem CID 159379677) has the molecular formula C29H37IN4O4 and a molecular weight of 632.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide
PubChem CID159379677
Molecular FormulaC29H37IN4O4
Molecular Weight632.54 g/mol
Exact Mass632.19
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide
SMILESCCCCCC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)NCCc2ccc(O)c(O)c2)cc1.[I-]
InChIInChI=1S/C29H36N4O4.HI/c1-2-3-4-7-18-33-19-15-22(16-20-33)10-12-24-8-5-6-9-25(24)31-32-29(37)28(36)30-17-14-23-11-13-26(34)27(35)21-23;/h5-6,8-9,11,13,15-16,19-21H,2-4,7,10,12,14,17-18H2,1H3,(H4-,30,31,32,34,35,36,37);1H
InChIKeyMOLKDFWGFDCJCW-UHFFFAOYSA-N
XLogP0.56
TPSA114.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.54
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide
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1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
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4-hexyl-1-pentylpyridin-1-ium
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4-decyl-1-nonadecylpyridin-1-ium
CID 69394028

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide (CID 159379677) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide is CCCCCC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)NCCc2ccc(O)c(O)c2)cc1.[I-].
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide?
The InChIKey is MOLKDFWGFDCJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4.HI/c1-2-3-4-7-18-33-19-15-22(16-20-33)10-12-24-8-5-6-9-25(24)31-32-29(37)28(36)30-17-14-23-11-13-26(34)27(35)21-23;/h5-6,8-9,11,13,15-16,19-21H,2-4,7,10,12,14,17-18H2,1H3,(H4-,30,31,32,34,35,36,37);1H.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide has a molecular weight of 632.54 g/mol, XLogP of 0.56, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide is sourced from PubChem (CID 159379677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).