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

C73H114Br3N17O21 — CID 158269050

IUPAC2-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
SMILESC=C(C)C(=O)OCCCC(=O)OCCn1cc[n+](CCCNC(=O)NCCOC(=O)C(=C)C)c1.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)NCCC[n+]1ccn(CCO)c1.C=C(C)C(=O)OCCNC(=O)NCCCn1ccnc1.NCCCn1ccnc1.OCCBr.[Br-].[Br-]
InChIInChI=1S/C23H34N4O7.C15H24N4O4.C13H20N4O3.2C7H9NO3.C6H11N3.C2H5BrO.2BrH/c1-18(2)21(29)33-14-5-7-20(28)32-16-13-27-12-11-26(17-27)10-6-8-24-23(31)25-9-15-34-22(30)19(3)4;1-13(2)14(21)23-11-5-17-15(22)16-4-3-6-18-7-8-19(12-18)9-10-20;1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17;2*1-6(2)7(10)11-4-3-8-5-9;7-2-1-4-9-5-3-8-6-9;3-1-2-4;;/h11-12,17H,1,3,5-10,13-16H2,2,4H3,(H-,24,25,31);7-8,12,20H,1,3-6,9-11H2,2H3,(H-,16,17,22);5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19);2*1,3-4H2,2H3;3,5-6H,1-2,4,7H2;4H,1-2H2;2*1H
InChIKeyDDRMCAWNWRIEDS-UHFFFAOYSA-N
MW1805.52 g/mol
LogP-3.21
Rot. Bonds46

About 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

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 (PubChem CID 158269050) has the molecular formula C73H114Br3N17O21 and a molecular weight of 1805.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158269050
Molecular FormulaC73H114Br3N17O21
Molecular Weight1805.52 g/mol
Exact Mass1801.59
IUPAC Name2-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
SMILESC=C(C)C(=O)OCCCC(=O)OCCn1cc[n+](CCCNC(=O)NCCOC(=O)C(=C)C)c1.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)NCCC[n+]1ccn(CCO)c1.C=C(C)C(=O)OCCNC(=O)NCCCn1ccnc1.NCCCn1ccnc1.OCCBr.[Br-].[Br-]
InChIInChI=1S/C23H34N4O7.C15H24N4O4.C13H20N4O3.2C7H9NO3.C6H11N3.C2H5BrO.2BrH/c1-18(2)21(29)33-14-5-7-20(28)32-16-13-27-12-11-26(17-27)10-6-8-24-23(31)25-9-15-34-22(30)19(3)4;1-13(2)14(21)23-11-5-17-15(22)16-4-3-6-18-7-8-19(12-18)9-10-20;1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17;2*1-6(2)7(10)11-4-3-8-5-9;7-2-1-4-9-5-3-8-6-9;3-1-2-4;;/h11-12,17H,1,3,5-10,13-16H2,2,4H3,(H-,24,25,31);7-8,12,20H,1,3-6,9-11H2,2H3,(H-,16,17,22);5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19);2*1,3-4H2,2H3;3,5-6H,1-2,4,7H2;4H,1-2H2;2*1H
InChIKeyDDRMCAWNWRIEDS-UHFFFAOYSA-N
XLogP-3.21
TPSA486.09 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds46
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.52
LogP ≤ 5-3.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159918229
2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
CID 90046870
2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 89309994
bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate
CID 159532674
2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89309990
propyl 8-imidazol-1-yloctanoate
CID 54366798
[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
CID 161284474
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2-(2-aminoethoxy)-N-(4-imidazol-1-ylbutyl)acetamide
CID 79478466
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCCC(=O)OCCn1cc[n+](CCCNC(=O)NCCOC(=O)C(=C)C)c1.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)NCCC[n+]1ccn(CCO)c1.C=C(C)C(=O)OCCNC(=O)NCCCn1ccnc1.NCCCn1ccnc1.OCCBr.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is DDRMCAWNWRIEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7.C15H24N4O4.C13H20N4O3.2C7H9NO3.C6H11N3.C2H5BrO.2BrH/c1-18(2)21(29)33-14-5-7-20(28)32-16-13-27-12-11-26(17-27)10-6-8-24-23(31)25-9-15-34-22(30)19(3)4;1-13(2)14(21)23-11-5-17-15(22)16-4-3-6-18-7-8-19(12-18)9-10-20;1-11(2)12(18)20-9-6-16-13(19)15-4-3-7-17-8-5-14-10-17;2*1-6(2)7(10)11-4-3-8-5-9;7-2-1-4-9-5-3-8-6-9;3-1-2-4;;/h11-12,17H,1,3,5-10,13-16H2,2,4H3,(H-,24,25,31);7-8,12,20H,1,3-6,9-11H2,2H3,(H-,16,17,22);5,8,10H,1,3-4,6-7,9H2,2H3,(H2,15,16,19);2*1,3-4H2,2H3;3,5-6H,1-2,4,7H2;4H,1-2H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1805.52 g/mol, XLogP of -3.21, 46 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158269050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).