1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide

C18H34N4O2 — CID 139401289

IUPAC1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
SMILESCCCc1n(CCCCn2cc[n+](C)c2CCC)cc[n+]1C.[OH-].[OH-]
InChIInChI=1S/C18H32N4.2H2O/c1-5-9-17-19(3)13-15-21(17)11-7-8-12-22-16-14-20(4)18(22)10-6-2;;/h13-16H,5-12H2,1-4H3;2*1H2/q+2;;/p-2
InChIKeyIJWIRYDDILTSKE-UHFFFAOYSA-L
MW338.50 g/mol
LogP1.97
Rot. Bonds9

About 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide

1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide (PubChem CID 139401289) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide.

Molecular Properties

Compound Name1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
PubChem CID139401289
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Name1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
SMILESCCCc1n(CCCCn2cc[n+](C)c2CCC)cc[n+]1C.[OH-].[OH-]
InChIInChI=1S/C18H32N4.2H2O/c1-5-9-17-19(3)13-15-21(17)11-7-8-12-22-16-14-20(4)18(22)10-6-2;;/h13-16H,5-12H2,1-4H3;2*1H2/q+2;;/p-2
InChIKeyIJWIRYDDILTSKE-UHFFFAOYSA-L
XLogP1.97
TPSA77.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide with MolForge

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Related Compounds

1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide?
The IUPAC name of 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide (CID 139401289) is 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide.
What is the SMILES notation for 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide?
The canonical SMILES for 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide is CCCc1n(CCCCn2cc[n+](C)c2CCC)cc[n+]1C.[OH-].[OH-].
What is the InChIKey of 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide?
The InChIKey is IJWIRYDDILTSKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H32N4.2H2O/c1-5-9-17-19(3)13-15-21(17)11-7-8-12-22-16-14-20(4)18(22)10-6-2;;/h13-16H,5-12H2,1-4H3;2*1H2/q+2;;/p-2.
What are the key properties of 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide?
1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide has a molecular weight of 338.50 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide is sourced from PubChem (CID 139401289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).