1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium

C59H114N4+2 — CID 91388289

IUPAC1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1n(CCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H114N4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-38-40-44-48-52-62-55-54-60(50-46-42-16-12-8-4)58(62)59-61(51-47-43-19-15-11-7-3)56-57-63(59)53-49-45-41-39-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h54-57H,5-53H2,1-4H3/q+2
InChIKeyHLGOOEZKLUVCJF-UHFFFAOYSA-N
MW879.59 g/mol
LogP19.17
Rot. Bonds50

About 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium

1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium (PubChem CID 91388289) has the molecular formula C59H114N4+2 and a molecular weight of 879.59 g/mol. Its IUPAC name is 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
PubChem CID91388289
Molecular FormulaC59H114N4+2
Molecular Weight879.59 g/mol
Exact Mass878.90
IUPAC Name1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1n(CCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H114N4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-38-40-44-48-52-62-55-54-60(50-46-42-16-12-8-4)58(62)59-61(51-47-43-19-15-11-7-3)56-57-63(59)53-49-45-41-39-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h54-57H,5-53H2,1-4H3/q+2
InChIKeyHLGOOEZKLUVCJF-UHFFFAOYSA-N
XLogP19.17
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.59
LogP ≤ 519.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium?
The IUPAC name of 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium (CID 91388289) is 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium.
What is the SMILES notation for 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium?
The canonical SMILES for 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium is CCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1n(CCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium?
The InChIKey is HLGOOEZKLUVCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H114N4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-38-40-44-48-52-62-55-54-60(50-46-42-16-12-8-4)58(62)59-61(51-47-43-19-15-11-7-3)56-57-63(59)53-49-45-41-39-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h54-57H,5-53H2,1-4H3/q+2.
What are the key properties of 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium?
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium has a molecular weight of 879.59 g/mol, XLogP of 19.17, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium is sourced from PubChem (CID 91388289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).