3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)

C122H226N6O49S6 — CID 158940621

IUPAC3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COCC[N+](CCOC)(CCOC)CCOC.C[N+](C)(C)C1CCCCC1.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.C[N+](CCO)(CCO)CCO.O=C(O)C1CCCCC1C(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C(OCCS(=O)(=O)[O-])C1CC2CCC1O2.O=C1CCCCC1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C12H28NO4.C12H20O7S.C11H14O7S.C11H18O5S.C10H12O8S.2C9H20N.2C9H14O6S.2C7H18NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-14-9-5-13(6-10-15-2,7-11-16-3)8-12-17-4;13-11(14)9-5-1-2-6-10(9)12(15)19-7-3-4-8-20(16,17)18;12-10(17-1-2-19(14,15)16)8-5-3-6-7(4-5)18-11(13)9(6)8;12-11(16-4-1-5-17(13,14)15)10-7-8-2-3-9(10)6-8;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5;2*1-10(2,3)9-7-5-4-6-8-9;10-9(14-3-4-16(11,12)13)7-5-6-1-2-8(7)15-6;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14;2*1-8(2-5-9,3-6-10)4-7-11/h5-16H2,1-4H3;5-12H2,1-4H3;9-10H,1-8H2,(H,13,14)(H,16,17,18);5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,13,14,15);4-8H,1-3H2,(H,13,14,15);2*9H,4-8H2,1-3H3;6-8H,1-5H2,(H,11,12,13);7H,1-6H2,(H,12,13,14);2*9-11H,2-7H2,1H3/q2*+1;;;;;2*+1;;;2*+1/p-6
InChIKeyJKEVEMZCBFKYKF-UHFFFAOYSA-H
MW2753.55 g/mol
LogP5.06
Rot. Bonds66

About 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)

3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium) (PubChem CID 158940621) has the molecular formula C122H226N6O49S6 and a molecular weight of 2753.55 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium).

Molecular Properties

Compound Name3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)
PubChem CID158940621
Molecular FormulaC122H226N6O49S6
Molecular Weight2753.55 g/mol
Exact Mass2751.37
IUPAC Name3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COCC[N+](CCOC)(CCOC)CCOC.C[N+](C)(C)C1CCCCC1.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.C[N+](CCO)(CCO)CCO.O=C(O)C1CCCCC1C(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C(OCCS(=O)(=O)[O-])C1CC2CCC1O2.O=C1CCCCC1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C12H28NO4.C12H20O7S.C11H14O7S.C11H18O5S.C10H12O8S.2C9H20N.2C9H14O6S.2C7H18NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-14-9-5-13(6-10-15-2,7-11-16-3)8-12-17-4;13-11(14)9-5-1-2-6-10(9)12(15)19-7-3-4-8-20(16,17)18;12-10(17-1-2-19(14,15)16)8-5-3-6-7(4-5)18-11(13)9(6)8;12-11(16-4-1-5-17(13,14)15)10-7-8-2-3-9(10)6-8;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5;2*1-10(2,3)9-7-5-4-6-8-9;10-9(14-3-4-16(11,12)13)7-5-6-1-2-8(7)15-6;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14;2*1-8(2-5-9,3-6-10)4-7-11/h5-16H2,1-4H3;5-12H2,1-4H3;9-10H,1-8H2,(H,13,14)(H,16,17,18);5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,13,14,15);4-8H,1-3H2,(H,13,14,15);2*9H,4-8H2,1-3H3;6-8H,1-5H2,(H,11,12,13);7H,1-6H2,(H,12,13,14);2*9-11H,2-7H2,1H3/q2*+1;;;;;2*+1;;;2*+1/p-6
InChIKeyJKEVEMZCBFKYKF-UHFFFAOYSA-H
XLogP5.06
TPSA784.73 Ų
H-Bond Donors7
H-Bond Acceptors48
Rotatable Bonds66
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002753.55
LogP ≤ 55.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)?
The IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium) (CID 158940621) is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium).
What is the SMILES notation for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)?
The canonical SMILES for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.COCC[N+](CCOC)(CCOC)CCOC.C[N+](C)(C)C1CCCCC1.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.C[N+](CCO)(CCO)CCO.O=C(O)C1CCCCC1C(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C(OCCS(=O)(=O)[O-])C1CC2CCC1O2.O=C1CCCCC1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)?
The InChIKey is JKEVEMZCBFKYKF-UHFFFAOYSA-H. The full InChI is InChI=1S/C16H36N.C12H28NO4.C12H20O7S.C11H14O7S.C11H18O5S.C10H12O8S.2C9H20N.2C9H14O6S.2C7H18NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-14-9-5-13(6-10-15-2,7-11-16-3)8-12-17-4;13-11(14)9-5-1-2-6-10(9)12(15)19-7-3-4-8-20(16,17)18;12-10(17-1-2-19(14,15)16)8-5-3-6-7(4-5)18-11(13)9(6)8;12-11(16-4-1-5-17(13,14)15)10-7-8-2-3-9(10)6-8;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5;2*1-10(2,3)9-7-5-4-6-8-9;10-9(14-3-4-16(11,12)13)7-5-6-1-2-8(7)15-6;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14;2*1-8(2-5-9,3-6-10)4-7-11/h5-16H2,1-4H3;5-12H2,1-4H3;9-10H,1-8H2,(H,13,14)(H,16,17,18);5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,13,14,15);4-8H,1-3H2,(H,13,14,15);2*9H,4-8H2,1-3H3;6-8H,1-5H2,(H,11,12,13);7H,1-6H2,(H,12,13,14);2*9-11H,2-7H2,1H3/q2*+1;;;;;2*+1;;;2*+1/p-6.
What are the key properties of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium)?
3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium) has a molecular weight of 2753.55 g/mol, XLogP of 5.06, 66 rotatable bonds, 7 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;4-(2-carboxycyclohexanecarbonyl)oxybutane-1-sulfonate;bis(cyclohexyl(trimethyl)azanium);2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonate;2-(2-oxocyclohexanecarbonyl)oxyethanesulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;tetrabutylazanium;tetrakis(2-methoxyethyl)azanium;bis(tris(2-hydroxyethyl)-methylazanium) is sourced from PubChem (CID 158940621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).