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

C52H74N7O3+3 — CID 140582330

IUPAC6-[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
SMILESCCCC(CC(CC(CC)c1cc[n+](CCCCCC(=O)NCCCCCC[N+]2=CC=NC2c2cccc(C)n2)cc1)c1ccncc1)c1cc[n+](CCCCCC(=O)O)cc1
InChIInChI=1S/C52H72N7O3/c1-4-17-47(46-26-37-58(38-27-46)33-14-9-11-21-51(61)62)41-48(44-22-29-53-30-23-44)40-43(5-2)45-24-35-57(36-25-45)32-13-8-10-20-50(60)54-28-12-6-7-15-34-59-39-31-55-52(59)49-19-16-18-42(3)56-49/h16,18-19,22-27,29-31,35-39,43,47-48,52H,4-15,17,20-21,28,32-34,40-41H2,1-3H3/q+1/p+2
InChIKeyLPTOLAMGCVOGGG-UHFFFAOYSA-P
MW845.21 g/mol
LogP9.75
Rot. Bonds30

About 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

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 (PubChem CID 140582330) has the molecular formula C52H74N7O3+3 and a molecular weight of 845.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID140582330
Molecular FormulaC52H74N7O3+3
Molecular Weight845.21 g/mol
Exact Mass844.58
IUPAC Name6-[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
SMILESCCCC(CC(CC(CC)c1cc[n+](CCCCCC(=O)NCCCCCC[N+]2=CC=NC2c2cccc(C)n2)cc1)c1ccncc1)c1cc[n+](CCCCCC(=O)O)cc1
InChIInChI=1S/C52H72N7O3/c1-4-17-47(46-26-37-58(38-27-46)33-14-9-11-21-51(61)62)41-48(44-22-29-53-30-23-44)40-43(5-2)45-24-35-57(36-25-45)32-13-8-10-20-50(60)54-28-12-6-7-15-34-59-39-31-55-52(59)49-19-16-18-42(3)56-49/h16,18-19,22-27,29-31,35-39,43,47-48,52H,4-15,17,20-21,28,32-34,40-41H2,1-3H3/q+1/p+2
InChIKeyLPTOLAMGCVOGGG-UHFFFAOYSA-P
XLogP9.75
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.21
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 157302763
3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20823483
16-(butanoylamino)hexadecanoic acid
CID 118711043
7-[(2-pyridin-4-ylacetyl)amino]heptanoic acid
CID 24700548
6-[(2-pyridin-4-ylacetyl)amino]hexanoic acid
CID 16789577
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
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
6-(hexylamino)-6-oxohexanoic acid
CID 22448385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CC(CC(CC)c1cc[n+](CCCCCC(=O)NCCCCCC[N+]2=CC=NC2c2cccc(C)n2)cc1)c1ccncc1)c1cc[n+](CCCCCC(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is LPTOLAMGCVOGGG-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H72N7O3/c1-4-17-47(46-26-37-58(38-27-46)33-14-9-11-21-51(61)62)41-48(44-22-29-53-30-23-44)40-43(5-2)45-24-35-57(36-25-45)32-13-8-10-20-50(60)54-28-12-6-7-15-34-59-39-31-55-52(59)49-19-16-18-42(3)56-49/h16,18-19,22-27,29-31,35-39,43,47-48,52H,4-15,17,20-21,28,32-34,40-41H2,1-3H3/q+1/p+2.
What are the key properties of 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?
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 has a molecular weight of 845.21 g/mol, XLogP of 9.75, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140582330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).