N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide

C54H82N7O3+5 — CID 167410091

IUPACN-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide
SMILESCCCC(CC(CC(CC)c1cc[n+](CCCCCC(=O)NCCCCCC[N+]2=CC=[N+](C)C2c2cccc(C)[n+]2C)cc1)c1ccncc1)c1cc[n+](CCCCCCOO)cc1
InChIInChI=1S/C54H80N7O3/c1-6-20-50(49-28-38-59(39-29-49)33-15-10-11-18-42-64-63)44-51(47-24-31-55-32-25-47)43-46(7-2)48-26-36-60(37-27-48)34-16-12-13-23-53(62)56-30-14-8-9-17-35-61-41-40-57(4)54(61)52-22-19-21-45(3)58(52)5/h19,21-22,24-29,31-32,36-41,46,50-51,54H,6-18,20,23,30,33-35,42-44H2,1-5H3/q+3/p+2
InChIKeyKHIHGIUZLFIDLM-UHFFFAOYSA-P
MW877.30 g/mol
LogP9.23
Rot. Bonds31

About N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide

N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide (PubChem CID 167410091) has the molecular formula C54H82N7O3+5 and a molecular weight of 877.30 g/mol. Its IUPAC name is N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide.

Molecular Properties

Compound NameN-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide
PubChem CID167410091
Molecular FormulaC54H82N7O3+5
Molecular Weight877.30 g/mol
Exact Mass876.65
IUPAC NameN-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide
SMILESCCCC(CC(CC(CC)c1cc[n+](CCCCCC(=O)NCCCCCC[N+]2=CC=[N+](C)C2c2cccc(C)[n+]2C)cc1)c1ccncc1)c1cc[n+](CCCCCCOO)cc1
InChIInChI=1S/C54H80N7O3/c1-6-20-50(49-28-38-59(39-29-49)33-15-10-11-18-42-64-63)44-51(47-24-31-55-32-25-47)43-46(7-2)48-26-36-60(37-27-48)34-16-12-13-23-53(62)56-30-14-8-9-17-35-61-41-40-57(4)54(61)52-22-19-21-45(3)58(52)5/h19,21-22,24-29,31-32,36-41,46,50-51,54H,6-18,20,23,30,33-35,42-44H2,1-5H3/q+3/p+2
InChIKeyKHIHGIUZLFIDLM-UHFFFAOYSA-P
XLogP9.23
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.30
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[8-[1-[6-[6-[2-(6-methyl-2-pyridinyl)-2H-imidazol-1-ium-1-yl]hexylamino]-6-oxohexyl]pyridin-1-ium-4-yl]-6-pyridin-4-yldecan-4-yl]pyridin-1-ium-1-yl]hexanoic acid
CID 140582330
6-[4-[40,42-bis[1-[6-[6-[2-(6-methyl-2-pyridinyl)-2H-imidazol-1-ium-1-yl]hexylamino]-6-oxohexyl]pyridin-1-ium-4-yl]-6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-heptadecapyridin-4-yltetratetracontan-4-yl]pyridin-1-ium-1-yl]hexanoate;bis(1-methyl-2-(1-methyl-4H-imidazol-1-ium-2-yl)imidazole);bis(1-methyl-2-(1-methyl-2H-imidazol-1-ium-2-yl)imidazol-1-ium-3-ide);bis(osmium(1+))
CID 140582331
6-[4-[41-(1-hexylpyridin-1-ium-4-yl)-5-[1-[6-[6-[2-(3-methylbenzene-2-id-1-yl)imidazol-1-yl]hexylamino]-6-oxohexyl]pyridin-1-ium-4-yl]-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-heptadecapyridin-4-yldotetracontan-3-yl]pyridin-1-ium-1-yl]-N-[6-[2-(3-methylbenzene-2-id-1-yl)imidazol-1-yl]hexyl]hexanamide;tetrakis(2-(1-methylimidazol-2-yl)pyridine);bis(osmium(1+))
CID 159882485
chloroosmium;N-(3-imidazol-1-ylpropyl)-6-[4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium-1-yl]hexanamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 21351305
3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20823483
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 20823486
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 157302763
ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide?
The IUPAC name of N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide (CID 167410091) is N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide.
What is the SMILES notation for N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide?
The canonical SMILES for N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide is CCCC(CC(CC(CC)c1cc[n+](CCCCCC(=O)NCCCCCC[N+]2=CC=[N+](C)C2c2cccc(C)[n+]2C)cc1)c1ccncc1)c1cc[n+](CCCCCCOO)cc1.
What is the InChIKey of N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide?
The InChIKey is KHIHGIUZLFIDLM-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H80N7O3/c1-6-20-50(49-28-38-59(39-29-49)33-15-10-11-18-42-64-63)44-51(47-24-31-55-32-25-47)43-46(7-2)48-26-36-60(37-27-48)34-16-12-13-23-53(62)56-30-14-8-9-17-35-61-41-40-57(4)54(61)52-22-19-21-45(3)58(52)5/h19,21-22,24-29,31-32,36-41,46,50-51,54H,6-18,20,23,30,33-35,42-44H2,1-5H3/q+3/p+2.
What are the key properties of N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide?
N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide has a molecular weight of 877.30 g/mol, XLogP of 9.23, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(1,6-dimethylpyridin-1-ium-2-yl)-3-methyl-2H-imidazole-1,3-diium-1-yl]hexyl]-6-[4-[7-[1-(6-hydroperoxyhexyl)pyridin-1-ium-4-yl]-5-pyridin-4-yldecan-3-yl]pyridin-1-ium-1-yl]hexanamide is sourced from PubChem (CID 167410091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).