[(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium

C18H34N2O3 — CID 156580990

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium
SMILESCOC(=O)[C@H](C)/N=[N+]([O-])/C=C\CCCCCCCCCC(C)C
InChIInChI=1S/C18H34N2O3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-20(22)19-17(3)18(21)23-4/h13,15-17H,5-12,14H2,1-4H3/b15-13-,20-19-/t17-/m0/s1
InChIKeySLGRVNFOKARIBY-XZYQXODCSA-N
MW326.48 g/mol
LogP5.19
Rot. Bonds13

About [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium

[(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium (PubChem CID 156580990) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium
PubChem CID156580990
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium
SMILESCOC(=O)[C@H](C)/N=[N+]([O-])/C=C\CCCCCCCCCC(C)C
InChIInChI=1S/C18H34N2O3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-20(22)19-17(3)18(21)23-4/h13,15-17H,5-12,14H2,1-4H3/b15-13-,20-19-/t17-/m0/s1
InChIKeySLGRVNFOKARIBY-XZYQXODCSA-N
XLogP5.19
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium (CID 156580990) is [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium is COC(=O)[C@H](C)/N=[N+]([O-])/C=C\CCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium?
The InChIKey is SLGRVNFOKARIBY-XZYQXODCSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-20(22)19-17(3)18(21)23-4/h13,15-17H,5-12,14H2,1-4H3/b15-13-,20-19-/t17-/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium?
[(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium has a molecular weight of 326.48 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium is sourced from PubChem (CID 156580990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).