trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium

C17H29N7O4+2 — CID 71607696

IUPACtrimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium
SMILESC[N+](C)(C)Cc1c([N+](=O)[O-])ccn1CCn1cnc([N+](=O)[O-])c1C[N+](C)(C)C
InChIInChI=1S/C17H29N7O4/c1-23(2,3)11-15-14(21(25)26)7-8-19(15)9-10-20-13-18-17(22(27)28)16(20)12-24(4,5)6/h7-8,13H,9-12H2,1-6H3/q+2
InChIKeyVDEPSLIZAYKEOL-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.61
Rot. Bonds9

About trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium

trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium (PubChem CID 71607696) has the molecular formula C17H29N7O4+2 and a molecular weight of 395.46 g/mol. Its IUPAC name is trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium
PubChem CID71607696
Molecular FormulaC17H29N7O4+2
Molecular Weight395.46 g/mol
Exact Mass395.23
IUPAC Nametrimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium
SMILESC[N+](C)(C)Cc1c([N+](=O)[O-])ccn1CCn1cnc([N+](=O)[O-])c1C[N+](C)(C)C
InChIInChI=1S/C17H29N7O4/c1-23(2,3)11-15-14(21(25)26)7-8-19(15)9-10-20-13-18-17(22(27)28)16(20)12-24(4,5)6/h7-8,13H,9-12H2,1-6H3/q+2
InChIKeyVDEPSLIZAYKEOL-UHFFFAOYSA-N
XLogP1.61
TPSA109.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-[5-(aminomethyl)-4-nitroimidazol-1-yl]propanenitrile
CID 163603031
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
2-(4,5-dinitroimidazol-1-yl)acetate
CID 7066809
N-(3-methyl-5-nitroimidazol-4-yl)-1-propylpiperidin-4-amine
CID 18095690
N-(azetidin-3-yl)-3-methyl-5-nitroimidazol-4-amine
CID 66185866
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
CID 63197680
(5-nitro-3-propan-2-ylimidazol-4-yl)methanol
CID 171477912
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
N-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-3-amine
CID 119920200

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium (CID 71607696) is trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium is C[N+](C)(C)Cc1c([N+](=O)[O-])ccn1CCn1cnc([N+](=O)[O-])c1C[N+](C)(C)C.
What is the InChIKey of trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is VDEPSLIZAYKEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O4/c1-23(2,3)11-15-14(21(25)26)7-8-19(15)9-10-20-13-18-17(22(27)28)16(20)12-24(4,5)6/h7-8,13H,9-12H2,1-6H3/q+2.
What are the key properties of trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium?
trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 395.46 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 71607696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).