(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

C17H31N7O4 — CID 134984124

IUPAC(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)C(C)(C)NCC(C)CNC(C)(C)/C(Cn1ccnc1[N+](=O)[O-])=N/O
InChIInChI=1S/C17H31N7O4/c1-12(9-19-16(3,4)13(2)21-25)10-20-17(5,6)14(22-26)11-23-8-7-18-15(23)24(27)28/h7-8,12,19-20,25-26H,9-11H2,1-6H3/b21-13+,22-14+
InChIKeyWIHZCFATVNVARU-JFMUQQRKSA-N
MW397.48 g/mol
LogP1.84
Rot. Bonds11

About (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 134984124) has the molecular formula C17H31N7O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID134984124
Molecular FormulaC17H31N7O4
Molecular Weight397.48 g/mol
Exact Mass397.24
IUPAC Name(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)C(C)(C)NCC(C)CNC(C)(C)/C(Cn1ccnc1[N+](=O)[O-])=N/O
InChIInChI=1S/C17H31N7O4/c1-12(9-19-16(3,4)13(2)21-25)10-20-17(5,6)14(22-26)11-23-8-7-18-15(23)24(27)28/h7-8,12,19-20,25-26H,9-11H2,1-6H3/b21-13+,22-14+
InChIKeyWIHZCFATVNVARU-JFMUQQRKSA-N
XLogP1.84
TPSA150.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (CID 134984124) is (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is C/C(=N\O)C(C)(C)NCC(C)CNC(C)(C)/C(Cn1ccnc1[N+](=O)[O-])=N/O.
What is the InChIKey of (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is WIHZCFATVNVARU-JFMUQQRKSA-N. The full InChI is InChI=1S/C17H31N7O4/c1-12(9-19-16(3,4)13(2)21-25)10-20-17(5,6)14(22-26)11-23-8-7-18-15(23)24(27)28/h7-8,12,19-20,25-26H,9-11H2,1-6H3/b21-13+,22-14+.
What are the key properties of (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 397.48 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 134984124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).