(N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide

C28H54N4O4 — CID 177447848

IUPAC(N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide
SMILESCCCCCC/C=[N+](\[O-])CCCCCC/C=[N+](\[O-])CCCCCCC/[N+]([O-])=C/CCCCC/C=N/O
InChIInChI=1S/C28H54N4O4/c1-2-3-4-9-16-23-30(34)25-18-11-6-13-20-27-32(36)28-21-14-7-12-19-26-31(35)24-17-10-5-8-15-22-29-33/h22-24,27,33H,2-21,25-26,28H2,1H3/b29-22+,30-23-,31-24-,32-27-
InChIKeyOYBDQEDLBSWFCI-ARHHZROLSA-N
MW510.76 g/mol
LogP7.01
Rot. Bonds26

About (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide

(N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide (PubChem CID 177447848) has the molecular formula C28H54N4O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide.

Molecular Properties

Compound Name(N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide
PubChem CID177447848
Molecular FormulaC28H54N4O4
Molecular Weight510.76 g/mol
Exact Mass510.41
IUPAC Name(N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide
SMILESCCCCCC/C=[N+](\[O-])CCCCCC/C=[N+](\[O-])CCCCCCC/[N+]([O-])=C/CCCCC/C=N/O
InChIInChI=1S/C28H54N4O4/c1-2-3-4-9-16-23-30(34)25-18-11-6-13-20-27-32(36)28-21-14-7-12-19-26-31(35)24-17-10-5-8-15-22-29-33/h22-24,27,33H,2-21,25-26,28H2,1H3/b29-22+,30-23-,31-24-,32-27-
InChIKeyOYBDQEDLBSWFCI-ARHHZROLSA-N
XLogP7.01
TPSA110.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-octyloctadecan-1-imine oxide
CID 139612531
N-hexadecyloctadecan-1-imine oxide
CID 85061189
N-pentadecylnonadecan-1-imine oxide
CID 87184574
(NE)-N-octylidenehydroxylamine
CID 5385260
N-(12-hydroxyiminododecylidene)hydroxylamine
CID 131876535
(NE)-N-[(Z)-dec-4-enylidene]hydroxylamine
CID 134985114
dodecyl-hydroxyimino-oxidoazanium
CID 163791122
N-(pentadecylideneamino)pentadecan-1-imine
CID 88831518
(NE)-N-[(5Z)-5-hydroxyiminopentylidene]hydroxylamine
CID 5356166
N-dec-9-enylidenehydroxylamine
CID 175541628
N-methyloctadecan-1-imine
CID 54409483
N-dodecylmethanimine oxide
CID 174690762

Frequently Asked Questions

What is the IUPAC name of (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide?
The IUPAC name of (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide (CID 177447848) is (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide.
What is the SMILES notation for (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide?
The canonical SMILES for (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide is CCCCCC/C=[N+](\[O-])CCCCCC/C=[N+](\[O-])CCCCCCC/[N+]([O-])=C/CCCCC/C=N/O.
What is the InChIKey of (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide?
The InChIKey is OYBDQEDLBSWFCI-ARHHZROLSA-N. The full InChI is InChI=1S/C28H54N4O4/c1-2-3-4-9-16-23-30(34)25-18-11-6-13-20-27-32(36)28-21-14-7-12-19-26-31(35)24-17-10-5-8-15-22-29-33/h22-24,27,33H,2-21,25-26,28H2,1H3/b29-22+,30-23-,31-24-,32-27-.
What are the key properties of (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide?
(N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide has a molecular weight of 510.76 g/mol, XLogP of 7.01, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide is sourced from PubChem (CID 177447848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).