(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)

C42H60Cl2N2O8 — CID 68752103

IUPAC(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C17H26ClN.2C4H4O4/c2*1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;2*5-3(6)1-2-4(7)8/h2*6-9,13,16H,5,10-12H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;;2-1+;2-1-
InChIKeyHSPPZGAXQVRHRH-XNSHIZIVSA-N
MW791.85 g/mol
LogP8.90
Rot. Bonds14

About (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)

(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine) (PubChem CID 68752103) has the molecular formula C42H60Cl2N2O8 and a molecular weight of 791.85 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine).

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)
PubChem CID68752103
Molecular FormulaC42H60Cl2N2O8
Molecular Weight791.85 g/mol
Exact Mass790.37
IUPAC Name(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C17H26ClN.2C4H4O4/c2*1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;2*5-3(6)1-2-4(7)8/h2*6-9,13,16H,5,10-12H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;;2-1+;2-1-
InChIKeyHSPPZGAXQVRHRH-XNSHIZIVSA-N
XLogP8.90
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)?
The IUPAC name of (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine) (CID 68752103) is (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine).
What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)?
The canonical SMILES for (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine) is CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)?
The InChIKey is HSPPZGAXQVRHRH-XNSHIZIVSA-N. The full InChI is InChI=1S/2C17H26ClN.2C4H4O4/c2*1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;2*5-3(6)1-2-4(7)8/h2*6-9,13,16H,5,10-12H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;;2-1+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)?
(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine) has a molecular weight of 791.85 g/mol, XLogP of 8.90, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine) is sourced from PubChem (CID 68752103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).