2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate

C38H64N6O16S2 — CID 91218857

IUPAC2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate
SMILESCOCCOC(=O)C1C(C(=O)NCC[N+](C)(C)CCC(=O)[O-])[C@@H]2C=C[C@H]1O2.C[N+](C)(CCNC(=O)C1C(C(=O)NCC[N+](C)(C)CCS(=O)(=O)[O-])[C@H]2C=C[C@@H]1O2)CCS(=O)(=O)[O-]
InChIInChI=1S/C20H36N4O9S2.C18H28N2O7/c1-23(2,11-13-34(27,28)29)9-7-21-19(25)17-15-5-6-16(33-15)18(17)20(26)22-8-10-24(3,4)12-14-35(30,31)32;1-20(2,8-6-14(21)22)9-7-19-17(23)15-12-4-5-13(27-12)16(15)18(24)26-11-10-25-3/h5-6,15-18H,7-14H2,1-4H3,(H2-2,21,22,25,26,27,28,29,30,31,32);4-5,12-13,15-16H,6-11H2,1-3H3,(H-,19,21,22,23)/t15-,16+,17?,18?;12-,13+,15?,16?/m.0/s1
InChIKeyDASYVLQZAOQWFX-ANHYPUDESA-N
MW925.09 g/mol
LogP-4.89
Rot. Bonds25

About 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate

2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate (PubChem CID 91218857) has the molecular formula C38H64N6O16S2 and a molecular weight of 925.09 g/mol. Its IUPAC name is 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate
PubChem CID91218857
Molecular FormulaC38H64N6O16S2
Molecular Weight925.09 g/mol
Exact Mass924.38
IUPAC Name2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate
SMILESCOCCOC(=O)C1C(C(=O)NCC[N+](C)(C)CCC(=O)[O-])[C@@H]2C=C[C@H]1O2.C[N+](C)(CCNC(=O)C1C(C(=O)NCC[N+](C)(C)CCS(=O)(=O)[O-])[C@H]2C=C[C@@H]1O2)CCS(=O)(=O)[O-]
InChIInChI=1S/C20H36N4O9S2.C18H28N2O7/c1-23(2,11-13-34(27,28)29)9-7-21-19(25)17-15-5-6-16(33-15)18(17)20(26)22-8-10-24(3,4)12-14-35(30,31)32;1-20(2,8-6-14(21)22)9-7-19-17(23)15-12-4-5-13(27-12)16(15)18(24)26-11-10-25-3/h5-6,15-18H,7-14H2,1-4H3,(H2-2,21,22,25,26,27,28,29,30,31,32);4-5,12-13,15-16H,6-11H2,1-3H3,(H-,19,21,22,23)/t15-,16+,17?,18?;12-,13+,15?,16?/m.0/s1
InChIKeyDASYVLQZAOQWFX-ANHYPUDESA-N
XLogP-4.89
TPSA295.82 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.09
LogP ≤ 5-4.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate with MolForge

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Related Compounds

3-[[9-(2,2-dimethylpropyl)-13-[dimethyl(2-sulfonatoethyl)azaniumyl]-5-ethyl-7-(4-methoxybutanoyl)-5,7,9-trimethyl-4,10-dioxotridecyl]-dimethylazaniumyl]propanoate
CID 58545257
2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
CID 58520265
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate
CID 123669324
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 153301847
dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 91292507
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670
2-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate;3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]propanoate;4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propane-1-sulfonate;2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate;4-[dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate;2-(2-methylprop-2-enoylamino)ethyl 2-(trimethylazaniumyl)ethyl phosphate;2-(2-methylprop-2-enoylamino)ethyl 3-(trimethylazaniumyl)propyl phosphate;2-(2-methylprop-2-enoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;2-(2-methylprop-2-enoyloxy)ethyl 3-(trimethylazaniumyl)propyl phosphate
CID 157167691
(1S,2R,3S,4R)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40537748
(1R,2R,3S,4S)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709142

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate?
The IUPAC name of 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate (CID 91218857) is 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate.
What is the SMILES notation for 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate?
The canonical SMILES for 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate is COCCOC(=O)C1C(C(=O)NCC[N+](C)(C)CCC(=O)[O-])[C@@H]2C=C[C@H]1O2.C[N+](C)(CCNC(=O)C1C(C(=O)NCC[N+](C)(C)CCS(=O)(=O)[O-])[C@H]2C=C[C@@H]1O2)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate?
The InChIKey is DASYVLQZAOQWFX-ANHYPUDESA-N. The full InChI is InChI=1S/C20H36N4O9S2.C18H28N2O7/c1-23(2,11-13-34(27,28)29)9-7-21-19(25)17-15-5-6-16(33-15)18(17)20(26)22-8-10-24(3,4)12-14-35(30,31)32;1-20(2,8-6-14(21)22)9-7-19-17(23)15-12-4-5-13(27-12)16(15)18(24)26-11-10-25-3/h5-6,15-18H,7-14H2,1-4H3,(H2-2,21,22,25,26,27,28,29,30,31,32);4-5,12-13,15-16H,6-11H2,1-3H3,(H-,19,21,22,23)/t15-,16+,17?,18?;12-,13+,15?,16?/m.0/s1.
What are the key properties of 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate?
2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate has a molecular weight of 925.09 g/mol, XLogP of -4.89, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate is sourced from PubChem (CID 91218857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).