(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine

C16H29N7O5 — CID 11153794

IUPAC(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)/C(C)=N/O
InChIInChI=1S/C16H29N7O5/c1-11(19-24)15(3,4)18-9-13(28-21-16(5,6)12(2)20-25)10-22-8-7-17-14(22)23(26)27/h7-8,13,18,21,24-25H,9-10H2,1-6H3/b19-11+,20-12+
InChIKeyCJBZOAAZMCZGGD-AYKLPDECSA-N
MW399.45 g/mol
LogP1.53
Rot. Bonds11

About (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine

(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine (PubChem CID 11153794) has the molecular formula C16H29N7O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine
PubChem CID11153794
Molecular FormulaC16H29N7O5
Molecular Weight399.45 g/mol
Exact Mass399.22
IUPAC Name(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)/C(C)=N/O
InChIInChI=1S/C16H29N7O5/c1-11(19-24)15(3,4)18-9-13(28-21-16(5,6)12(2)20-25)10-22-8-7-17-14(22)23(26)27/h7-8,13,18,21,24-25H,9-10H2,1-6H3/b19-11+,20-12+
InChIKeyCJBZOAAZMCZGGD-AYKLPDECSA-N
XLogP1.53
TPSA159.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

Analyze (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine (CID 11153794) is (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine is C/C(=N\O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)/C(C)=N/O.
What is the InChIKey of (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine?
The InChIKey is CJBZOAAZMCZGGD-AYKLPDECSA-N. The full InChI is InChI=1S/C16H29N7O5/c1-11(19-24)15(3,4)18-9-13(28-21-16(5,6)12(2)20-25)10-22-8-7-17-14(22)23(26)27/h7-8,13,18,21,24-25H,9-10H2,1-6H3/b19-11+,20-12+.
What are the key properties of (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine?
(NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine has a molecular weight of 399.45 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[[1-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-3-methylbutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 11153794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).