N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine

C16H29N7O5 — CID 87813131

About N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine

N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine (PubChem CID 87813131) has the molecular formula C16H29N7O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
• PubChem CID: 87813131
• Molecular Formula: C16H29N7O5
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.22
• IUPAC Name: N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
• SMILES: CC(=NO)C(C)(C)NCCONC(C)(C)C(CCn1ccnc1[N+](=O)[O-])=NO
• InChI: InChI=1S/C16H29N7O5/c1-12(19-24)15(2,3)18-8-11-28-21-16(4,5)13(20-25)6-9-22-10-7-17-14(22)23(26)27/h7,10,18,21,24-25H,6,8-9,11H2,1-5H3
• InChIKey: IEBHQHMVFATGRR-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 159.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?

The IUPAC name of N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine (CID 87813131) is N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine.

What is the SMILES notation for N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?

The canonical SMILES for N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine is CC(=NO)C(C)(C)NCCONC(C)(C)C(CCn1ccnc1[N+](=O)[O-])=NO.

What is the InChIKey of N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?

The InChIKey is IEBHQHMVFATGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O5/c1-12(19-24)15(2,3)18-8-11-28-21-16(4,5)13(20-25)6-9-22-10-7-17-14(22)23(26)27/h7,10,18,21,24-25H,6,8-9,11H2,1-5H3.

What are the key properties of N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?

N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine has a molecular weight of 399.45 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine is sourced from PubChem (CID 87813131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).