tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium

C135H228N6O36+6 — CID 161147542

IUPACtris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium
SMILESCCOCC[NH+](CCOCC)CCOCC.COCOCC[NH+](CCOCOC)CCOCOC.O=C(OCC[NH+](CCOC(=O)C12CC3CC(CC(C3)C1)C2)CCOC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=C(OCC[NH+](CCOC(=O)C1CCCCC1)CCOC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC[NH+](CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1.OCCOCCOCC[NH+](CCOCCOCCO)CCOCCOCCO
InChIInChI=1S/C39H57NO6.C27H45NO6.C27H27NO6.C18H39NO9.C12H27NO6.C12H27NO3/c41-34(37-16-25-7-26(17-37)9-27(8-25)18-37)44-4-1-40(2-5-45-35(42)38-19-28-10-29(20-38)12-30(11-28)21-38)3-6-46-36(43)39-22-31-13-32(23-39)15-33(14-31)24-39;2*29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24;20-4-10-26-16-13-23-7-1-19(2-8-24-14-17-27-11-5-21)3-9-25-15-18-28-12-6-22;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3/h25-33H,1-24H2;22-24H,1-21H2;1-15H,16-21H2;20-22H,1-18H2;4-12H2,1-3H3;4-12H2,1-3H3/p+6
InChIKeyUOGGSVXGUDXNEI-UHFFFAOYSA-T
MW2511.31 g/mol
LogP6.50
Rot. Bonds87

About tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium

tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium (PubChem CID 161147542) has the molecular formula C135H228N6O36+6 and a molecular weight of 2511.31 g/mol. Its IUPAC name is tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium.

Molecular Properties

Compound Nametris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium
PubChem CID161147542
Molecular FormulaC135H228N6O36+6
Molecular Weight2511.31 g/mol
Exact Mass2509.62
IUPAC Nametris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium
SMILESCCOCC[NH+](CCOCC)CCOCC.COCOCC[NH+](CCOCOC)CCOCOC.O=C(OCC[NH+](CCOC(=O)C12CC3CC(CC(C3)C1)C2)CCOC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=C(OCC[NH+](CCOC(=O)C1CCCCC1)CCOC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC[NH+](CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1.OCCOCCOCC[NH+](CCOCCOCCO)CCOCCOCCO
InChIInChI=1S/C39H57NO6.C27H45NO6.C27H27NO6.C18H39NO9.C12H27NO6.C12H27NO3/c41-34(37-16-25-7-26(17-37)9-27(8-25)18-37)44-4-1-40(2-5-45-35(42)38-19-28-10-29(20-38)12-30(11-28)21-38)3-6-46-36(43)39-22-31-13-32(23-39)15-33(14-31)24-39;2*29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24;20-4-10-26-16-13-23-7-1-19(2-8-24-14-17-27-11-5-21)3-9-25-15-18-28-12-6-22;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3/h25-33H,1-24H2;22-24H,1-21H2;1-15H,16-21H2;20-22H,1-18H2;4-12H2,1-3H3;4-12H2,1-3H3/p+6
InChIKeyUOGGSVXGUDXNEI-UHFFFAOYSA-T
XLogP6.50
TPSA462.48 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds87
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002511.31
LogP ≤ 56.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium with MolForge

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Related Compounds

2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane
CID 161111753
ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate
CID 88992818
2-(adamantane-1-carbonyloxy)ethyl-butyl-ethyl-propylazanium;2-(adamantane-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium
CID 159190252
2-methoxyethoxymethyl benzoate
CID 11275823
2-methoxyethoxymethyl cyclohexanecarboxylate
CID 11287380
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
cyclopropanecarbonyl chloride;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclopropanecarboxylate
CID 158595485
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
CID 160958725
2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(cyclopentanecarbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl cyclopentanecarboxylate;cyclopentane
CID 91077199

Frequently Asked Questions

What is the IUPAC name of tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium?
The IUPAC name of tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium (CID 161147542) is tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium.
What is the SMILES notation for tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium?
The canonical SMILES for tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium is CCOCC[NH+](CCOCC)CCOCC.COCOCC[NH+](CCOCOC)CCOCOC.O=C(OCC[NH+](CCOC(=O)C12CC3CC(CC(C3)C1)C2)CCOC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=C(OCC[NH+](CCOC(=O)C1CCCCC1)CCOC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC[NH+](CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1.OCCOCCOCC[NH+](CCOCCOCCO)CCOCCOCCO.
What is the InChIKey of tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium?
The InChIKey is UOGGSVXGUDXNEI-UHFFFAOYSA-T. The full InChI is InChI=1S/C39H57NO6.C27H45NO6.C27H27NO6.C18H39NO9.C12H27NO6.C12H27NO3/c41-34(37-16-25-7-26(17-37)9-27(8-25)18-37)44-4-1-40(2-5-45-35(42)38-19-28-10-29(20-38)12-30(11-28)21-38)3-6-46-36(43)39-22-31-13-32(23-39)15-33(14-31)24-39;2*29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24;20-4-10-26-16-13-23-7-1-19(2-8-24-14-17-27-11-5-21)3-9-25-15-18-28-12-6-22;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3/h25-33H,1-24H2;22-24H,1-21H2;1-15H,16-21H2;20-22H,1-18H2;4-12H2,1-3H3;4-12H2,1-3H3/p+6.
What are the key properties of tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium?
tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium has a molecular weight of 2511.31 g/mol, XLogP of 6.50, 87 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium is sourced from PubChem (CID 161147542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).