2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate

C61H120N32O58S — CID 158273971

IUPAC2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate
SMILESCC(C)NCCO[N+](=O)[O-].CN(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.NC(CO[N+](=O)[O-])CO[N+](=O)[O-].NCCCCCCO[N+](=O)[O-].NCCCCCO[N+](=O)[O-].NCCCO[N+](=O)[O-].NCCOCCO[N+](=O)[O-].NC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].N[C@@H](CCO[N+](=O)[O-])CO[N+](=O)[O-].O=C(NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1cccnc1.O=[N+]([O-])OCCNCCO[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S.C9H10N4O7.C6H14N2O3.2C5H12N2O3.2C4H9N3O6.C4H10N2O4.3C3H7N3O6.C3H8N2O3/c1-14(2)8-9-19-11-12(15(16)20-13-11)21(17,18)10-6-4-3-5-7-10;14-9(7-2-1-3-10-4-7)11-5-8(20-13(17)18)6-19-12(15)16;7-5-3-1-2-4-6-11-8(9)10;1-5(2)6-3-4-10-7(8)9;6-4-2-1-3-5-10-7(8)9;8-6(9)12-3-1-5-2-4-13-7(10)11;5-4(3-13-7(10)11)1-2-12-6(8)9;5-1-2-9-3-4-10-6(7)8;4-3(1-11-5(7)8)2-12-6(9)10;2*4-1-3(12-6(9)10)2-11-5(7)8;4-2-1-3-8-5(6)7/h3-7H,8-9H2,1-2H3;1-4,8H,5-6H2,(H,11,14);1-7H2;5-6H,3-4H2,1-2H3;1-6H2;5H,1-4H2;4H,1-3,5H2;1-5H2;3*3H,1-2,4H2;1-4H2/t;8-;;;;;4-;;;2*3-;/m.1....0..10./s1
InChIKeyGJJOKRRNBCAODH-HRHVJEJNSA-N
MW2261.86 g/mol
LogP-6.07
Rot. Bonds75

About 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate

2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate (PubChem CID 158273971) has the molecular formula C61H120N32O58S and a molecular weight of 2261.86 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate
PubChem CID158273971
Molecular FormulaC61H120N32O58S
Molecular Weight2261.86 g/mol
Exact Mass2260.71
IUPAC Name2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate
SMILESCC(C)NCCO[N+](=O)[O-].CN(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.NC(CO[N+](=O)[O-])CO[N+](=O)[O-].NCCCCCCO[N+](=O)[O-].NCCCCCO[N+](=O)[O-].NCCCO[N+](=O)[O-].NCCOCCO[N+](=O)[O-].NC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].N[C@@H](CCO[N+](=O)[O-])CO[N+](=O)[O-].O=C(NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1cccnc1.O=[N+]([O-])OCCNCCO[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S.C9H10N4O7.C6H14N2O3.2C5H12N2O3.2C4H9N3O6.C4H10N2O4.3C3H7N3O6.C3H8N2O3/c1-14(2)8-9-19-11-12(15(16)20-13-11)21(17,18)10-6-4-3-5-7-10;14-9(7-2-1-3-10-4-7)11-5-8(20-13(17)18)6-19-12(15)16;7-5-3-1-2-4-6-11-8(9)10;1-5(2)6-3-4-10-7(8)9;6-4-2-1-3-5-10-7(8)9;8-6(9)12-3-1-5-2-4-13-7(10)11;5-4(3-13-7(10)11)1-2-12-6(8)9;5-1-2-9-3-4-10-6(7)8;4-3(1-11-5(7)8)2-12-6(9)10;2*4-1-3(12-6(9)10)2-11-5(7)8;4-2-1-3-8-5(6)7/h3-7H,8-9H2,1-2H3;1-4,8H,5-6H2,(H,11,14);1-7H2;5-6H,3-4H2,1-2H3;1-6H2;5H,1-4H2;4H,1-3,5H2;1-5H2;3*3H,1-2,4H2;1-4H2/t;8-;;;;;4-;;;2*3-;/m.1....0..10./s1
InChIKeyGJJOKRRNBCAODH-HRHVJEJNSA-N
XLogP-6.07
TPSA1273.31 Ų
H-Bond Donors11
H-Bond Acceptors71
Rotatable Bonds75
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.86
LogP ≤ 5-6.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate?
The IUPAC name of 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate (CID 158273971) is 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate is CC(C)NCCO[N+](=O)[O-].CN(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.NC(CO[N+](=O)[O-])CO[N+](=O)[O-].NCCCCCCO[N+](=O)[O-].NCCCCCO[N+](=O)[O-].NCCCO[N+](=O)[O-].NCCOCCO[N+](=O)[O-].NC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].N[C@@H](CCO[N+](=O)[O-])CO[N+](=O)[O-].O=C(NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1cccnc1.O=[N+]([O-])OCCNCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate?
The InChIKey is GJJOKRRNBCAODH-HRHVJEJNSA-N. The full InChI is InChI=1S/C12H15N3O5S.C9H10N4O7.C6H14N2O3.2C5H12N2O3.2C4H9N3O6.C4H10N2O4.3C3H7N3O6.C3H8N2O3/c1-14(2)8-9-19-11-12(15(16)20-13-11)21(17,18)10-6-4-3-5-7-10;14-9(7-2-1-3-10-4-7)11-5-8(20-13(17)18)6-19-12(15)16;7-5-3-1-2-4-6-11-8(9)10;1-5(2)6-3-4-10-7(8)9;6-4-2-1-3-5-10-7(8)9;8-6(9)12-3-1-5-2-4-13-7(10)11;5-4(3-13-7(10)11)1-2-12-6(8)9;5-1-2-9-3-4-10-6(7)8;4-3(1-11-5(7)8)2-12-6(9)10;2*4-1-3(12-6(9)10)2-11-5(7)8;4-2-1-3-8-5(6)7/h3-7H,8-9H2,1-2H3;1-4,8H,5-6H2,(H,11,14);1-7H2;5-6H,3-4H2,1-2H3;1-6H2;5H,1-4H2;4H,1-3,5H2;1-5H2;3*3H,1-2,4H2;1-4H2/t;8-;;;;;4-;;;2*3-;/m.1....0..10./s1.
What are the key properties of 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate?
2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate has a molecular weight of 2261.86 g/mol, XLogP of -6.07, 75 rotatable bonds, 11 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate is sourced from PubChem (CID 158273971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).