bis(N,N-dibutylbutan-1-amine);pentanedioic acid

C29H62N2O4 — CID 173189158

IUPACbis(N,N-dibutylbutan-1-amine);pentanedioic acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(O)CCCC(=O)O
InChIInChI=1S/2C12H27N.C5H8O4/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;6-4(7)2-1-3-5(8)9/h2*4-12H2,1-3H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyCKZVHZAWPGZXDT-UHFFFAOYSA-N
MW502.83 g/mol
LogP7.70
Rot. Bonds22

About bis(N,N-dibutylbutan-1-amine);pentanedioic acid

bis(N,N-dibutylbutan-1-amine);pentanedioic acid (PubChem CID 173189158) has the molecular formula C29H62N2O4 and a molecular weight of 502.83 g/mol. Its IUPAC name is bis(N,N-dibutylbutan-1-amine);pentanedioic acid.

Molecular Properties

Compound Namebis(N,N-dibutylbutan-1-amine);pentanedioic acid
PubChem CID173189158
Molecular FormulaC29H62N2O4
Molecular Weight502.83 g/mol
Exact Mass502.47
IUPAC Namebis(N,N-dibutylbutan-1-amine);pentanedioic acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(O)CCCC(=O)O
InChIInChI=1S/2C12H27N.C5H8O4/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;6-4(7)2-1-3-5(8)9/h2*4-12H2,1-3H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyCKZVHZAWPGZXDT-UHFFFAOYSA-N
XLogP7.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[di(tridecyl)amino]hexanoic acid
CID 101314498
4-[butyl(ethyl)amino]butanoic acid
CID 20991778
4-(didodecylamino)butanoic acid
CID 101313875
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
ethane;pentanoic acid
CID 142198531
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dibutylbutan-1-amine);pentanedioic acid?
The IUPAC name of bis(N,N-dibutylbutan-1-amine);pentanedioic acid (CID 173189158) is bis(N,N-dibutylbutan-1-amine);pentanedioic acid.
What is the SMILES notation for bis(N,N-dibutylbutan-1-amine);pentanedioic acid?
The canonical SMILES for bis(N,N-dibutylbutan-1-amine);pentanedioic acid is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(O)CCCC(=O)O.
What is the InChIKey of bis(N,N-dibutylbutan-1-amine);pentanedioic acid?
The InChIKey is CKZVHZAWPGZXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.C5H8O4/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;6-4(7)2-1-3-5(8)9/h2*4-12H2,1-3H3;1-3H2,(H,6,7)(H,8,9).
What are the key properties of bis(N,N-dibutylbutan-1-amine);pentanedioic acid?
bis(N,N-dibutylbutan-1-amine);pentanedioic acid has a molecular weight of 502.83 g/mol, XLogP of 7.70, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dibutylbutan-1-amine);pentanedioic acid is sourced from PubChem (CID 173189158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).