2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine

C18H33N7O5 — CID 54312877

IUPAC2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine
SMILESCCC(N=O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)C(CC)N=O
InChIInChI=1S/C18H33N7O5/c1-7-14(21-26)17(3,4)20-11-13(12-24-10-9-19-16(24)25(28)29)30-23-18(5,6)15(8-2)22-27/h9-10,13-15,20,23H,7-8,11-12H2,1-6H3
InChIKeySMCZCSWYSUYHQZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.92
Rot. Bonds15

About 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine

2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine (PubChem CID 54312877) has the molecular formula C18H33N7O5 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine
PubChem CID54312877
Molecular FormulaC18H33N7O5
Molecular Weight427.51 g/mol
Exact Mass427.25
IUPAC Name2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine
SMILESCCC(N=O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)C(CC)N=O
InChIInChI=1S/C18H33N7O5/c1-7-14(21-26)17(3,4)20-11-13(12-24-10-9-19-16(24)25(28)29)30-23-18(5,6)15(8-2)22-27/h9-10,13-15,20,23H,7-8,11-12H2,1-6H3
InChIKeySMCZCSWYSUYHQZ-UHFFFAOYSA-N
XLogP2.92
TPSA153.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine 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 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine?
The IUPAC name of 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine (CID 54312877) is 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine?
The canonical SMILES for 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine is CCC(N=O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)C(CC)N=O.
What is the InChIKey of 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine?
The InChIKey is SMCZCSWYSUYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O5/c1-7-14(21-26)17(3,4)20-11-13(12-24-10-9-19-16(24)25(28)29)30-23-18(5,6)15(8-2)22-27/h9-10,13-15,20,23H,7-8,11-12H2,1-6H3.
What are the key properties of 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine?
2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine has a molecular weight of 427.51 g/mol, XLogP of 2.92, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(2-methyl-3-nitrosopentan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]-3-nitrosopentan-2-amine is sourced from PubChem (CID 54312877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).