N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

C20H32N10O6 — CID 151870580

About N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 151870580) has the molecular formula C20H32N10O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
• PubChem CID: 151870580
• Molecular Formula: C20H32N10O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.25
• IUPAC Name: N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
• SMILES: CC(C)(NCCCCNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])=NO)C(Cn1ccnc1[N+](=O)[O-])=NO
• InChI: InChI=1S/C20H32N10O6/c1-19(2,15(25-31)13-27-11-9-21-17(27)29(33)34)23-7-5-6-8-24-20(3,4)16(26-32)14-28-12-10-22-18(28)30(35)36/h9-12,23-24,31-32H,5-8,13-14H2,1-4H3
• InChIKey: SMPFWDSPRJMECL-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 211.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?

The IUPAC name of N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (CID 151870580) is N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.

What is the SMILES notation for N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?

The canonical SMILES for N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is CC(C)(NCCCCNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])=NO)C(Cn1ccnc1[N+](=O)[O-])=NO.

What is the InChIKey of N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?

The InChIKey is SMPFWDSPRJMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N10O6/c1-19(2,15(25-31)13-27-11-9-21-17(27)29(33)34)23-7-5-6-8-24-20(3,4)16(26-32)14-28-12-10-22-18(28)30(35)36/h9-12,23-24,31-32H,5-8,13-14H2,1-4H3.

What are the key properties of N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?

N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 508.54 g/mol, XLogP of 1.77, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 151870580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).