(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine

C15H20N8O6 — CID 102398904

IUPAC(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine
SMILESO=[N+]([O-])c1cn(CC/C(CCC/C(CCn2cnc([N+](=O)[O-])c2)=N\O)=N\O)cn1
InChIInChI=1S/C15H20N8O6/c24-18-12(4-6-20-8-14(16-10-20)22(26)27)2-1-3-13(19-25)5-7-21-9-15(17-11-21)23(28)29/h8-11,24-25H,1-7H2/b18-12-,19-13+
InChIKeyXDDVYAZPYPWXGE-MGYAYREDSA-N
MW408.38 g/mol
LogP2.21
Rot. Bonds12

About (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine

(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine (PubChem CID 102398904) has the molecular formula C15H20N8O6 and a molecular weight of 408.38 g/mol. Its IUPAC name is (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine
PubChem CID102398904
Molecular FormulaC15H20N8O6
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine
SMILESO=[N+]([O-])c1cn(CC/C(CCC/C(CCn2cnc([N+](=O)[O-])c2)=N\O)=N\O)cn1
InChIInChI=1S/C15H20N8O6/c24-18-12(4-6-20-8-14(16-10-20)22(26)27)2-1-3-13(19-25)5-7-21-9-15(17-11-21)23(28)29/h8-11,24-25H,1-7H2/b18-12-,19-13+
InChIKeyXDDVYAZPYPWXGE-MGYAYREDSA-N
XLogP2.21
TPSA187.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine (CID 102398904) is (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine is O=[N+]([O-])c1cn(CC/C(CCC/C(CCn2cnc([N+](=O)[O-])c2)=N\O)=N\O)cn1.
What is the InChIKey of (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine?
The InChIKey is XDDVYAZPYPWXGE-MGYAYREDSA-N. The full InChI is InChI=1S/C15H20N8O6/c24-18-12(4-6-20-8-14(16-10-20)22(26)27)2-1-3-13(19-25)5-7-21-9-15(17-11-21)23(28)29/h8-11,24-25H,1-7H2/b18-12-,19-13+.
What are the key properties of (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine?
(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine has a molecular weight of 408.38 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine is sourced from PubChem (CID 102398904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).