N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide

C14H21N7O5 — CID 6712259

IUPACN-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide
SMILESCc1ncc([N+](=O)[O-])n1CC[N+](C)([O-])CCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C14H21N7O5/c1-12-16-11-13(19(22)23)18(12)8-10-21(2,26)9-4-3-6-17-7-5-15-14(17)20(24)25/h5,7,11H,3-4,6,8-10H2,1-2H3
InChIKeyCQNLNQRXIOPBLX-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.63
Rot. Bonds10

About N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide

N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide (PubChem CID 6712259) has the molecular formula C14H21N7O5 and a molecular weight of 367.37 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide
PubChem CID6712259
Molecular FormulaC14H21N7O5
Molecular Weight367.37 g/mol
Exact Mass367.16
IUPAC NameN-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide
SMILESCc1ncc([N+](=O)[O-])n1CC[N+](C)([O-])CCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C14H21N7O5/c1-12-16-11-13(19(22)23)18(12)8-10-21(2,26)9-4-3-6-17-7-5-15-14(17)20(24)25/h5,7,11H,3-4,6,8-10H2,1-2H3
InChIKeyCQNLNQRXIOPBLX-UHFFFAOYSA-N
XLogP1.63
TPSA144.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide?
The IUPAC name of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide (CID 6712259) is N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide.
What is the SMILES notation for N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide?
The canonical SMILES for N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide is Cc1ncc([N+](=O)[O-])n1CC[N+](C)([O-])CCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide?
The InChIKey is CQNLNQRXIOPBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O5/c1-12-16-11-13(19(22)23)18(12)8-10-21(2,26)9-4-3-6-17-7-5-15-14(17)20(24)25/h5,7,11H,3-4,6,8-10H2,1-2H3.
What are the key properties of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide?
N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide has a molecular weight of 367.37 g/mol, XLogP of 1.63, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-(2-nitroimidazol-1-yl)butan-1-amine oxide is sourced from PubChem (CID 6712259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).