sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide

C77H112N6NaO13+ — CID 158501742

IUPACsodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide
SMILESC.C.C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)O.CCO.CCOC(=O)C(C(=O)OCC)=C1C[C@H]2CC(CC)=C[C@@H]12.CCOC(=O)C(C(=O)OCC)[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21.NCc1ccccc1.NCc1ccccc1.[C-]#N.[H+].[Na+]
InChIInChI=1S/C17H23NO4.C16H22O4.2C12H15NO2.2C7H9N.C2H6O.CN.3CH4.Na/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3;1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3;2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;2*8-6-7-4-2-1-3-5-7;1-2-3;1-2;;;;/h8,12-14H,4-7,9H2,1-3H3;8,11-12H,4-7,9H2,1-3H3;2*4,9-10H,2-3,5-6H2,1H3,(H,14,15);2*1-5H,6,8H2;3H,2H2,1H3;;3*1H4;/q;;;;;;;-1;;;;+1/p+1/t12-,13-,17-;11-,12-;2*9-,10-,12-;;;;;;;;/m1111......../s1
InChIKeyAFXFQXCCUZGEJG-AOIMGRLPSA-O
MW1352.76 g/mol
LogP11.51
Rot. Bonds19

About sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide

sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide (PubChem CID 158501742) has the molecular formula C77H112N6NaO13+ and a molecular weight of 1352.76 g/mol. Its IUPAC name is sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide.

Molecular Properties

Compound Namesodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide
PubChem CID158501742
Molecular FormulaC77H112N6NaO13+
Molecular Weight1352.76 g/mol
Exact Mass1351.82
IUPAC Namesodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide
SMILESC.C.C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)O.CCO.CCOC(=O)C(C(=O)OCC)=C1C[C@H]2CC(CC)=C[C@@H]12.CCOC(=O)C(C(=O)OCC)[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21.NCc1ccccc1.NCc1ccccc1.[C-]#N.[H+].[Na+]
InChIInChI=1S/C17H23NO4.C16H22O4.2C12H15NO2.2C7H9N.C2H6O.CN.3CH4.Na/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3;1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3;2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;2*8-6-7-4-2-1-3-5-7;1-2-3;1-2;;;;/h8,12-14H,4-7,9H2,1-3H3;8,11-12H,4-7,9H2,1-3H3;2*4,9-10H,2-3,5-6H2,1H3,(H,14,15);2*1-5H,6,8H2;3H,2H2,1H3;;3*1H4;/q;;;;;;;-1;;;;+1/p+1/t12-,13-,17-;11-,12-;2*9-,10-,12-;;;;;;;;/m1111......../s1
InChIKeyAFXFQXCCUZGEJG-AOIMGRLPSA-O
XLogP11.51
TPSA347.23 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.76
LogP ≤ 511.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide with MolForge

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Launch Full Analysis

Related Compounds

diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate
CID 131743293
2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 132519022
diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 163434091
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 140682445
benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 87306746
2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 53235225
2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171398
ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate
CID 159383508
(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 158725308
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
CID 58626985

Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide?
The IUPAC name of sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide (CID 158501742) is sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide.
What is the SMILES notation for sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide?
The canonical SMILES for sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide is C.C.C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)O.CCO.CCOC(=O)C(C(=O)OCC)=C1C[C@H]2CC(CC)=C[C@@H]12.CCOC(=O)C(C(=O)OCC)[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21.NCc1ccccc1.NCc1ccccc1.[C-]#N.[H+].[Na+].
What is the InChIKey of sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide?
The InChIKey is AFXFQXCCUZGEJG-AOIMGRLPSA-O. The full InChI is InChI=1S/C17H23NO4.C16H22O4.2C12H15NO2.2C7H9N.C2H6O.CN.3CH4.Na/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3;1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3;2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;2*8-6-7-4-2-1-3-5-7;1-2-3;1-2;;;;/h8,12-14H,4-7,9H2,1-3H3;8,11-12H,4-7,9H2,1-3H3;2*4,9-10H,2-3,5-6H2,1H3,(H,14,15);2*1-5H,6,8H2;3H,2H2,1H3;;3*1H4;/q;;;;;;;-1;;;;+1/p+1/t12-,13-,17-;11-,12-;2*9-,10-,12-;;;;;;;;/m1111......../s1.
What are the key properties of sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide?
sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide has a molecular weight of 1352.76 g/mol, XLogP of 11.51, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide is sourced from PubChem (CID 158501742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).