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

C18H33N7O4 — CID 85115533

IUPACN-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)NCC(CCn1ccnc1[N+](=O)[O-])CNC(C)(C)C(C)=NO
InChIInChI=1S/C18H33N7O4/c1-13(22-26)17(3,4)20-11-15(12-21-18(5,6)14(2)23-27)7-9-24-10-8-19-16(24)25(28)29/h8,10,15,20-21,26-27H,7,9,11-12H2,1-6H3
InChIKeyNDISOTCLKBCYAV-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.23
Rot. Bonds12

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

N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine (PubChem CID 85115533) has the molecular formula C18H33N7O4 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
PubChem CID85115533
Molecular FormulaC18H33N7O4
Molecular Weight411.51 g/mol
Exact Mass411.26
IUPAC NameN-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)NCC(CCn1ccnc1[N+](=O)[O-])CNC(C)(C)C(C)=NO
InChIInChI=1S/C18H33N7O4/c1-13(22-26)17(3,4)20-11-15(12-21-18(5,6)14(2)23-27)7-9-24-10-8-19-16(24)25(28)29/h8,10,15,20-21,26-27H,7,9,11-12H2,1-6H3
InChIKeyNDISOTCLKBCYAV-UHFFFAOYSA-N
XLogP2.23
TPSA150.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.23
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'}

Analyze N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine?
The IUPAC name of N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine (CID 85115533) is N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine is CC(=NO)C(C)(C)NCC(CCn1ccnc1[N+](=O)[O-])CNC(C)(C)C(C)=NO.
What is the InChIKey of N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine?
The InChIKey is NDISOTCLKBCYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O4/c1-13(22-26)17(3,4)20-11-15(12-21-18(5,6)14(2)23-27)7-9-24-10-8-19-16(24)25(28)29/h8,10,15,20-21,26-27H,7,9,11-12H2,1-6H3.
What are the key properties of N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine?
N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine has a molecular weight of 411.51 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 85115533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).