1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium

C75H146N4+2 — CID 90751496

IUPAC1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCC)c1-c1n(CCCCCCCCCCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146N4/c1-5-9-13-17-21-25-29-33-37-39-41-45-49-53-57-61-65-69-79-73-71-77(67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)75(79)74-76(66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3)70-72-78(74)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h70-73H,5-69H2,1-4H3/q+2
InChIKeyNYSCHXKKQRAKBP-UHFFFAOYSA-N
MW1104.02 g/mol
LogP25.41
Rot. Bonds66

About 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium

1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium (PubChem CID 90751496) has the molecular formula C75H146N4+2 and a molecular weight of 1104.02 g/mol. Its IUPAC name is 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium.

Molecular Properties

Compound Name1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
PubChem CID90751496
Molecular FormulaC75H146N4+2
Molecular Weight1104.02 g/mol
Exact Mass1103.15
IUPAC Name1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCC)c1-c1n(CCCCCCCCCCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146N4/c1-5-9-13-17-21-25-29-33-37-39-41-45-49-53-57-61-65-69-79-73-71-77(67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)75(79)74-76(66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3)70-72-78(74)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h70-73H,5-69H2,1-4H3/q+2
InChIKeyNYSCHXKKQRAKBP-UHFFFAOYSA-N
XLogP25.41
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds66
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.02
LogP ≤ 525.41
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-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
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
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
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-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium?
The IUPAC name of 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium (CID 90751496) is 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium.
What is the SMILES notation for 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium?
The canonical SMILES for 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCC)c1-c1n(CCCCCCCCCCCCCCCC)cc[n+]1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium?
The InChIKey is NYSCHXKKQRAKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H146N4/c1-5-9-13-17-21-25-29-33-37-39-41-45-49-53-57-61-65-69-79-73-71-77(67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)75(79)74-76(66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3)70-72-78(74)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h70-73H,5-69H2,1-4H3/q+2.
What are the key properties of 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium?
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium has a molecular weight of 1104.02 g/mol, XLogP of 25.41, 66 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium is sourced from PubChem (CID 90751496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).