[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium

C25H49N2O2+ — CID 58668174

IUPAC[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(C)=O
InChIInChI=1S/C25H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(29)27-24(23(2)28)20-18-19-22-26/h10-11,24H,3-9,12-22,26H2,1-2H3,(H,27,29)/p+1/b11-10-/t24-/m0/s1
InChIKeyMGXTVNPLBURJPJ-QROQDFCZSA-O
MW409.68 g/mol
LogP5.51
Rot. Bonds21

About [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium

[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium (PubChem CID 58668174) has the molecular formula C25H49N2O2+ and a molecular weight of 409.68 g/mol. Its IUPAC name is [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium.

Molecular Properties

Compound Name[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium
PubChem CID58668174
Molecular FormulaC25H49N2O2+
Molecular Weight409.68 g/mol
Exact Mass409.38
IUPAC Name[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(C)=O
InChIInChI=1S/C25H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(29)27-24(23(2)28)20-18-19-22-26/h10-11,24H,3-9,12-22,26H2,1-2H3,(H,27,29)/p+1/b11-10-/t24-/m0/s1
InChIKeyMGXTVNPLBURJPJ-QROQDFCZSA-O
XLogP5.51
TPSA73.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.68
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium?
The IUPAC name of [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium (CID 58668174) is [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium.
What is the SMILES notation for [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium?
The canonical SMILES for [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(C)=O.
What is the InChIKey of [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium?
The InChIKey is MGXTVNPLBURJPJ-QROQDFCZSA-O. The full InChI is InChI=1S/C25H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(29)27-24(23(2)28)20-18-19-22-26/h10-11,24H,3-9,12-22,26H2,1-2H3,(H,27,29)/p+1/b11-10-/t24-/m0/s1.
What are the key properties of [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium?
[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium has a molecular weight of 409.68 g/mol, XLogP of 5.51, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]azanium is sourced from PubChem (CID 58668174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).