bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate

C22H40N2O5 — CID 70589649

IUPACbis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate
SMILESCN(C)C1CCCCCC1OC(=O)/C=C/C(=O)OC1CCCCCC1N(C)C.O
InChIInChI=1S/C22H38N2O4.H2O/c1-23(2)17-11-7-5-9-13-19(17)27-21(25)15-16-22(26)28-20-14-10-6-8-12-18(20)24(3)4;/h15-20H,5-14H2,1-4H3;1H2/b16-15+;
InChIKeyVADHPUFACPXBKF-GEEYTBSJSA-N
MW412.57 g/mol
LogP2.33
Rot. Bonds6

About bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate

bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate (PubChem CID 70589649) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate.

Molecular Properties

Compound Namebis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate
PubChem CID70589649
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Namebis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate
SMILESCN(C)C1CCCCCC1OC(=O)/C=C/C(=O)OC1CCCCCC1N(C)C.O
InChIInChI=1S/C22H38N2O4.H2O/c1-23(2)17-11-7-5-9-13-19(17)27-21(25)15-16-22(26)28-20-14-10-6-8-12-18(20)24(3)4;/h15-20H,5-14H2,1-4H3;1H2/b16-15+;
InChIKeyVADHPUFACPXBKF-GEEYTBSJSA-N
XLogP2.33
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate
CID 70589650

Frequently Asked Questions

What is the IUPAC name of bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate?
The IUPAC name of bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate (CID 70589649) is bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate.
What is the SMILES notation for bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate?
The canonical SMILES for bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate is CN(C)C1CCCCCC1OC(=O)/C=C/C(=O)OC1CCCCCC1N(C)C.O.
What is the InChIKey of bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate?
The InChIKey is VADHPUFACPXBKF-GEEYTBSJSA-N. The full InChI is InChI=1S/C22H38N2O4.H2O/c1-23(2)17-11-7-5-9-13-19(17)27-21(25)15-16-22(26)28-20-14-10-6-8-12-18(20)24(3)4;/h15-20H,5-14H2,1-4H3;1H2/b16-15+;.
What are the key properties of bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate?
bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate has a molecular weight of 412.57 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate;hydrate is sourced from PubChem (CID 70589649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).