(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)

C22H46N2O4 — CID 173189051

IUPAC(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
SMILESCCCN(CCC)CCC.CCCN(CCC)CCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C9H21N.C4H4O4/c2*1-4-7-10(8-5-2)9-6-3;5-3(6)1-2-4(7)8/h2*4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyXIEGDCPLNRVBBN-KSBRXOFISA-N
MW402.62 g/mol
LogP4.75
Rot. Bonds14

About (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)

(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine) (PubChem CID 173189051) has the molecular formula C22H46N2O4 and a molecular weight of 402.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine).

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
PubChem CID173189051
Molecular FormulaC22H46N2O4
Molecular Weight402.62 g/mol
Exact Mass402.35
IUPAC Name(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
SMILESCCCN(CCC)CCC.CCCN(CCC)CCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C9H21N.C4H4O4/c2*1-4-7-10(8-5-2)9-6-3;5-3(6)1-2-4(7)8/h2*4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyXIEGDCPLNRVBBN-KSBRXOFISA-N
XLogP4.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
3-(dipropylamino)prop-2-enoic acid
CID 79889518
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
CID 76941099
but-2-enedioic acid;undecane
CID 157202832
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
CID 174712739
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid
CID 173099199
(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
CID 173031505
4-[methyl(propyl)amino]but-2-enoic acid
CID 76941132
N,N-dipropylpropan-1-amine;propane
CID 174574210

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)?
The IUPAC name of (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine) (CID 173189051) is (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine).
What is the SMILES notation for (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)?
The canonical SMILES for (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine) is CCCN(CCC)CCC.CCCN(CCC)CCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)?
The InChIKey is XIEGDCPLNRVBBN-KSBRXOFISA-N. The full InChI is InChI=1S/2C9H21N.C4H4O4/c2*1-4-7-10(8-5-2)9-6-3;5-3(6)1-2-4(7)8/h2*4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)?
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine) has a molecular weight of 402.62 g/mol, XLogP of 4.75, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine) is sourced from PubChem (CID 173189051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).