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

C25H49N2O3+ — CID 142402364

IUPAC[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC
InChIInChI=1S/C25H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28)/p+1/b11-10-/t23-/m0/s1
InChIKeyREFZSRIEBXIDLE-JCKUYFFHSA-O
MW425.68 g/mol
LogP5.09
Rot. Bonds21

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

[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium (PubChem CID 142402364) has the molecular formula C25H49N2O3+ and a molecular weight of 425.68 g/mol. Its IUPAC name is [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium.

Molecular Properties

Compound Name[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
PubChem CID142402364
Molecular FormulaC25H49N2O3+
Molecular Weight425.68 g/mol
Exact Mass425.37
IUPAC Name[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC
InChIInChI=1S/C25H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28)/p+1/b11-10-/t23-/m0/s1
InChIKeyREFZSRIEBXIDLE-JCKUYFFHSA-O
XLogP5.09
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium with MolForge

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Related Compounds

(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
CID 139916190
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
CID 141478771
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
CID 147729582

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
The IUPAC name of [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium (CID 142402364) is [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium.
What is the SMILES notation for [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
The canonical SMILES for [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC.
What is the InChIKey of [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
The InChIKey is REFZSRIEBXIDLE-JCKUYFFHSA-O. The full InChI is InChI=1S/C25H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28)/p+1/b11-10-/t23-/m0/s1.
What are the key properties of [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium?
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium has a molecular weight of 425.68 g/mol, XLogP of 5.09, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 142402364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).