2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide

C34H58Br3ClN6O5 — CID 161255577

IUPAC2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OCCn1cc[n+](CCCC)c1.CCCCn1ccnc1.CCC[n+]1ccn(CCO)c1.OCCBr.[Br-].[Br-]
InChIInChI=1S/C13H21N2O2.C8H15N2O.C7H12N2.C4H5ClO.C2H5BrO.2BrH/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;1-2-3-9-4-5-10(8-9)6-7-11;1-2-3-5-9-6-4-8-7-9;1-3(2)4(5)6;3-1-2-4;;/h7-8,11H,2,4-6,9-10H2,1,3H3;4-5,8,11H,2-3,6-7H2,1H3;4,6-7H,2-3,5H2,1H3;1H2,2H3;4H,1-2H2;2*1H/q2*+1;;;;;/p-2
InChIKeyNINXAAMSMOYYOO-UHFFFAOYSA-L
MW906.04 g/mol
LogP-0.73
Rot. Bonds16

About 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide

2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide (PubChem CID 161255577) has the molecular formula C34H58Br3ClN6O5 and a molecular weight of 906.04 g/mol. Its IUPAC name is 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide.

Molecular Properties

Compound Name2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide
PubChem CID161255577
Molecular FormulaC34H58Br3ClN6O5
Molecular Weight906.04 g/mol
Exact Mass902.17
IUPAC Name2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OCCn1cc[n+](CCCC)c1.CCCCn1ccnc1.CCC[n+]1ccn(CCO)c1.OCCBr.[Br-].[Br-]
InChIInChI=1S/C13H21N2O2.C8H15N2O.C7H12N2.C4H5ClO.C2H5BrO.2BrH/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;1-2-3-9-4-5-10(8-9)6-7-11;1-2-3-5-9-6-4-8-7-9;1-3(2)4(5)6;3-1-2-4;;/h7-8,11H,2,4-6,9-10H2,1,3H3;4-5,8,11H,2-3,6-7H2,1H3;4,6-7H,2-3,5H2,1H3;1H2,2H3;4H,1-2H2;2*1H/q2*+1;;;;;/p-2
InChIKeyNINXAAMSMOYYOO-UHFFFAOYSA-L
XLogP-0.73
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500906.04
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide with MolForge

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Launch Full Analysis

Related Compounds

2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
CID 90046870
2-bromoethanol;2-[3-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;bis(2-isocyanatoethyl 2-methylprop-2-enoate);2-[3-[3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;dibromide
CID 158269050
2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 89309994
2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159918229
1-(4-bromobutyl)-3-butylimidazol-1-ium
CID 172818708
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-propyl-3-undecylimidazol-1-ium
CID 87807956
[1-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]-2-methylprop-2-enylidene]-bis(trifluoromethylsulfonyl)azanium
CID 90074145
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dihexylimidazol-1-ium bromide
CID 13045373

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide?
The IUPAC name of 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide (CID 161255577) is 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide.
What is the SMILES notation for 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide?
The canonical SMILES for 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide is C=C(C)C(=O)Cl.C=C(C)C(=O)OCCn1cc[n+](CCCC)c1.CCCCn1ccnc1.CCC[n+]1ccn(CCO)c1.OCCBr.[Br-].[Br-].
What is the InChIKey of 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide?
The InChIKey is NINXAAMSMOYYOO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H21N2O2.C8H15N2O.C7H12N2.C4H5ClO.C2H5BrO.2BrH/c1-4-5-6-14-7-8-15(11-14)9-10-17-13(16)12(2)3;1-2-3-9-4-5-10(8-9)6-7-11;1-2-3-5-9-6-4-8-7-9;1-3(2)4(5)6;3-1-2-4;;/h7-8,11H,2,4-6,9-10H2,1,3H3;4-5,8,11H,2-3,6-7H2,1H3;4,6-7H,2-3,5H2,1H3;1H2,2H3;4H,1-2H2;2*1H/q2*+1;;;;;/p-2.
What are the key properties of 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide?
2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide has a molecular weight of 906.04 g/mol, XLogP of -0.73, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide is sourced from PubChem (CID 161255577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).