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

C20H37N7O5 — CID 54495553

IUPAC2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine
SMILESCCCCC(N=O)C(C)(C)NOC(CNC(C)(C)C(CC)N=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H37N7O5/c1-7-9-10-17(24-29)20(5,6)25-32-15(13-22-19(3,4)16(8-2)23-28)14-26-12-11-21-18(26)27(30)31/h11-12,15-17,22,25H,7-10,13-14H2,1-6H3
InChIKeyXYUZAYSTYRTDOV-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.70
Rot. Bonds17

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

2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine (PubChem CID 54495553) has the molecular formula C20H37N7O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine
PubChem CID54495553
Molecular FormulaC20H37N7O5
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC Name2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine
SMILESCCCCC(N=O)C(C)(C)NOC(CNC(C)(C)C(CC)N=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H37N7O5/c1-7-9-10-17(24-29)20(5,6)25-32-15(13-22-19(3,4)16(8-2)23-28)14-26-12-11-21-18(26)27(30)31/h11-12,15-17,22,25H,7-10,13-14H2,1-6H3
InChIKeyXYUZAYSTYRTDOV-UHFFFAOYSA-N
XLogP3.70
TPSA153.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 53.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine?
The IUPAC name of 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine (CID 54495553) is 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine.
What is the SMILES notation for 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine?
The canonical SMILES for 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine is CCCCC(N=O)C(C)(C)NOC(CNC(C)(C)C(CC)N=O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine?
The InChIKey is XYUZAYSTYRTDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O5/c1-7-9-10-17(24-29)20(5,6)25-32-15(13-22-19(3,4)16(8-2)23-28)14-26-12-11-21-18(26)27(30)31/h11-12,15-17,22,25H,7-10,13-14H2,1-6H3.
What are the key properties of 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine?
2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine has a molecular weight of 455.56 g/mol, XLogP of 3.70, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[(2-methyl-3-nitrosopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxy-3-nitrosoheptan-2-amine is sourced from PubChem (CID 54495553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).