bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate

C16H30N2O8 — CID 58630934

IUPACbis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCN(CCO)CCO)OCCN(CCO)CCO
InChIInChI=1S/C16H30N2O8/c19-9-3-17(4-10-20)7-13-25-15(23)1-2-16(24)26-14-8-18(5-11-21)6-12-22/h1-2,19-22H,3-14H2/b2-1-
InChIKeyMPIZXBYMBKMMPV-UPHRSURJSA-N
MW378.42 g/mol
LogP-2.80
Rot. Bonds16

About bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate

bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate (PubChem CID 58630934) has the molecular formula C16H30N2O8 and a molecular weight of 378.42 g/mol. Its IUPAC name is bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate
PubChem CID58630934
Molecular FormulaC16H30N2O8
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Namebis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCN(CCO)CCO)OCCN(CCO)CCO
InChIInChI=1S/C16H30N2O8/c19-9-3-17(4-10-20)7-13-25-15(23)1-2-16(24)26-14-8-18(5-11-21)6-12-22/h1-2,19-22H,3-14H2/b2-1-
InChIKeyMPIZXBYMBKMMPV-UPHRSURJSA-N
XLogP-2.80
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-2.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate (CID 58630934) is bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OCCN(CCO)CCO)OCCN(CCO)CCO.
What is the InChIKey of bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate?
The InChIKey is MPIZXBYMBKMMPV-UPHRSURJSA-N. The full InChI is InChI=1S/C16H30N2O8/c19-9-3-17(4-10-20)7-13-25-15(23)1-2-16(24)26-14-8-18(5-11-21)6-12-22/h1-2,19-22H,3-14H2/b2-1-.
What are the key properties of bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate?
bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate has a molecular weight of 378.42 g/mol, XLogP of -2.80, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[bis(2-hydroxyethyl)amino]ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 58630934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).