(Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium

C18H22N4O5 — CID 135425218

IUPAC(Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium
SMILESCOc1ccc(N(CCCCC/[N+]([O-])=N/O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H22N4O5/c1-27-18-11-9-16(10-12-18)20(13-3-2-4-14-21(24)19-23)15-5-7-17(8-6-15)22(25)26/h5-12,23H,2-4,13-14H2,1H3/b21-19-
InChIKeyDVAQKBOJUQHZQO-VZCXRCSSSA-N
MW374.40 g/mol
LogP4.26
Rot. Bonds10

About (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium

(Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium (PubChem CID 135425218) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium
PubChem CID135425218
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name(Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium
SMILESCOc1ccc(N(CCCCC/[N+]([O-])=N/O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H22N4O5/c1-27-18-11-9-16(10-12-18)20(13-3-2-4-14-21(24)19-23)15-5-7-17(8-6-15)22(25)26/h5-12,23H,2-4,13-14H2,1H3/b21-19-
InChIKeyDVAQKBOJUQHZQO-VZCXRCSSSA-N
XLogP4.26
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium?
The IUPAC name of (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium (CID 135425218) is (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium.
What is the SMILES notation for (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium?
The canonical SMILES for (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium is COc1ccc(N(CCCCC/[N+]([O-])=N/O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium?
The InChIKey is DVAQKBOJUQHZQO-VZCXRCSSSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-27-18-11-9-16(10-12-18)20(13-3-2-4-14-21(24)19-23)15-5-7-17(8-6-15)22(25)26/h5-12,23H,2-4,13-14H2,1H3/b21-19-.
What are the key properties of (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium?
(Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium has a molecular weight of 374.40 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hydroxyimino-[5-(N-(4-methoxyphenyl)-4-nitroanilino)pentyl]-oxidoazanium is sourced from PubChem (CID 135425218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).