4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)

C42H86N4O6 — CID 139045601

IUPAC4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)
SMILESCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCC[NH3+].O=C([O-])CCC(=O)NCCCCCCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C14H24N2O6.2C14H31N/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h1-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22);2*2-15H2,1H3
InChIKeyRGEJBLCXABQSBL-UHFFFAOYSA-N
MW743.17 g/mol
LogP5.70
Rot. Bonds37

About 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)

4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium) (PubChem CID 139045601) has the molecular formula C42H86N4O6 and a molecular weight of 743.17 g/mol. Its IUPAC name is 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium).

Molecular Properties

Compound Name4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)
PubChem CID139045601
Molecular FormulaC42H86N4O6
Molecular Weight743.17 g/mol
Exact Mass742.65
IUPAC Name4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)
SMILESCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCC[NH3+].O=C([O-])CCC(=O)NCCCCCCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C14H24N2O6.2C14H31N/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h1-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22);2*2-15H2,1H3
InChIKeyRGEJBLCXABQSBL-UHFFFAOYSA-N
XLogP5.70
TPSA193.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.17
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)?
The IUPAC name of 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium) (CID 139045601) is 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium).
What is the SMILES notation for 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)?
The canonical SMILES for 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium) is CCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCC[NH3+].O=C([O-])CCC(=O)NCCCCCCNC(=O)CCC(=O)[O-].
What is the InChIKey of 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)?
The InChIKey is RGEJBLCXABQSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6.2C14H31N/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h1-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22);2*2-15H2,1H3.
What are the key properties of 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium)?
4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium) has a molecular weight of 743.17 g/mol, XLogP of 5.70, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-carboxylatopropanoylamino)hexylamino]-4-oxobutanoate;bis(tetradecylazanium) is sourced from PubChem (CID 139045601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).