1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium

C15H28N4+2 — CID 150338618

IUPAC1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium
SMILESCCCC[N+]1(CCCC)C=CN(C[n+]2cc[nH]c2)C1
InChIInChI=1S/C15H27N4/c1-3-5-10-19(11-6-4-2)12-9-18(15-19)14-17-8-7-16-13-17/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3/q+1/p+1
InChIKeyGRFDQRMCOSPDOB-UHFFFAOYSA-O
MW264.42 g/mol
LogP2.42
Rot. Bonds8

About 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium

1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium (PubChem CID 150338618) has the molecular formula C15H28N4+2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium.

Molecular Properties

Compound Name1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium
PubChem CID150338618
Molecular FormulaC15H28N4+2
Molecular Weight264.42 g/mol
Exact Mass264.23
IUPAC Name1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium
SMILESCCCC[N+]1(CCCC)C=CN(C[n+]2cc[nH]c2)C1
InChIInChI=1S/C15H27N4/c1-3-5-10-19(11-6-4-2)12-9-18(15-19)14-17-8-7-16-13-17/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3/q+1/p+1
InChIKeyGRFDQRMCOSPDOB-UHFFFAOYSA-O
XLogP2.42
TPSA22.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
CID 175091850
3-undecyl-1H-imidazol-3-ium
CID 69396571
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
CID 159090205
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
cobalt(2+);3-ethyl-1H-imidazol-3-ium
CID 175733465
bis(3-ethyl-1H-imidazol-3-ium) dibromide
CID 142725589
2-(1-hexyl-3-methyl-2H-imidazol-1-ium-1-yl)ethanol
CID 175401521
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
CID 161077418
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium?
The IUPAC name of 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium (CID 150338618) is 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium.
What is the SMILES notation for 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium?
The canonical SMILES for 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium is CCCC[N+]1(CCCC)C=CN(C[n+]2cc[nH]c2)C1.
What is the InChIKey of 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium?
The InChIKey is GRFDQRMCOSPDOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27N4/c1-3-5-10-19(11-6-4-2)12-9-18(15-19)14-17-8-7-16-13-17/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3/q+1/p+1.
What are the key properties of 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium?
1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium has a molecular weight of 264.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium is sourced from PubChem (CID 150338618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).