2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine

C18H33N7O4 — CID 54045526

IUPAC2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
SMILESCC(N=O)C(C)(C)NCC(C)(C)CNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])N=O
InChIInChI=1S/C18H33N7O4/c1-13(22-26)17(4,5)20-11-16(2,3)12-21-18(6,7)14(23-27)10-24-9-8-19-15(24)25(28)29/h8-9,13-14,20-21H,10-12H2,1-7H3
InChIKeyLPHOPOAUCAIYTC-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.84
Rot. Bonds13

About 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine

2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine (PubChem CID 54045526) has the molecular formula C18H33N7O4 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
PubChem CID54045526
Molecular FormulaC18H33N7O4
Molecular Weight411.51 g/mol
Exact Mass411.26
IUPAC Name2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
SMILESCC(N=O)C(C)(C)NCC(C)(C)CNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])N=O
InChIInChI=1S/C18H33N7O4/c1-13(22-26)17(4,5)20-11-16(2,3)12-21-18(6,7)14(23-27)10-24-9-8-19-15(24)25(28)29/h8-9,13-14,20-21H,10-12H2,1-7H3
InChIKeyLPHOPOAUCAIYTC-UHFFFAOYSA-N
XLogP2.84
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
The IUPAC name of 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine (CID 54045526) is 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine.
What is the SMILES notation for 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
The canonical SMILES for 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine is CC(N=O)C(C)(C)NCC(C)(C)CNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])N=O.
What is the InChIKey of 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
The InChIKey is LPHOPOAUCAIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O4/c1-13(22-26)17(4,5)20-11-16(2,3)12-21-18(6,7)14(23-27)10-24-9-8-19-15(24)25(28)29/h8-9,13-14,20-21H,10-12H2,1-7H3.
What are the key properties of 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine?
2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine has a molecular weight of 411.51 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine is sourced from PubChem (CID 54045526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).