1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium

C55H106N4+2 — CID 91510858

IUPAC1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1n(CCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106N4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-40-44-48-58-51-50-56(46-42-38-16-12-8-4)54(58)55-57(47-43-39-19-15-11-7-3)52-53-59(55)49-45-41-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h50-53H,5-49H2,1-4H3/q+2
InChIKeyJHDXTDASMSUQIF-UHFFFAOYSA-N
MW823.48 g/mol
LogP17.61
Rot. Bonds46

About 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium

1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium (PubChem CID 91510858) has the molecular formula C55H106N4+2 and a molecular weight of 823.48 g/mol. Its IUPAC name is 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium.

Molecular Properties

Compound Name1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
PubChem CID91510858
Molecular FormulaC55H106N4+2
Molecular Weight823.48 g/mol
Exact Mass822.84
IUPAC Name1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1n(CCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106N4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-40-44-48-58-51-50-56(46-42-38-16-12-8-4)54(58)55-57(47-43-39-19-15-11-7-3)52-53-59(55)49-45-41-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h50-53H,5-49H2,1-4H3/q+2
InChIKeyJHDXTDASMSUQIF-UHFFFAOYSA-N
XLogP17.61
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.48
LogP ≤ 517.61
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-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-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-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
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-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
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-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium?
The IUPAC name of 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium (CID 91510858) is 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium.
What is the SMILES notation for 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium?
The canonical SMILES for 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium is CCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1n(CCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium?
The InChIKey is JHDXTDASMSUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-40-44-48-58-51-50-56(46-42-38-16-12-8-4)54(58)55-57(47-43-39-19-15-11-7-3)52-53-59(55)49-45-41-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h50-53H,5-49H2,1-4H3/q+2.
What are the key properties of 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium?
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium has a molecular weight of 823.48 g/mol, XLogP of 17.61, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium is sourced from PubChem (CID 91510858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).