trimethyl-[2-(4-nitroanilino)propyl]azanium iodide

C12H20IN3O2 — CID 22155036

IUPACtrimethyl-[2-(4-nitroanilino)propyl]azanium iodide
SMILESCC(C[N+](C)(C)C)Nc1ccc([N+](=O)[O-])cc1.[I-]
InChIInChI=1S/C12H20N3O2.HI/c1-10(9-15(2,3)4)13-11-5-7-12(8-6-11)14(16)17;/h5-8,10,13H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyCYCJYAGFQWFGBO-UHFFFAOYSA-M
MW365.22 g/mol
LogP-0.89
Rot. Bonds5

About trimethyl-[2-(4-nitroanilino)propyl]azanium iodide

trimethyl-[2-(4-nitroanilino)propyl]azanium iodide (PubChem CID 22155036) has the molecular formula C12H20IN3O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is trimethyl-[2-(4-nitroanilino)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-(4-nitroanilino)propyl]azanium iodide
PubChem CID22155036
Molecular FormulaC12H20IN3O2
Molecular Weight365.22 g/mol
Exact Mass365.06
IUPAC Nametrimethyl-[2-(4-nitroanilino)propyl]azanium iodide
SMILESCC(C[N+](C)(C)C)Nc1ccc([N+](=O)[O-])cc1.[I-]
InChIInChI=1S/C12H20N3O2.HI/c1-10(9-15(2,3)4)13-11-5-7-12(8-6-11)14(16)17;/h5-8,10,13H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyCYCJYAGFQWFGBO-UHFFFAOYSA-M
XLogP-0.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
4-nitro-N-nonan-2-ylaniline
CID 43719788
2-[4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819208
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
N-[(2S)-1-chloro-3-methylbutan-2-yl]-4-nitroaniline
CID 139605451
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline
CID 91987754
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(4-nitroanilino)propyl]azanium iodide?
The IUPAC name of trimethyl-[2-(4-nitroanilino)propyl]azanium iodide (CID 22155036) is trimethyl-[2-(4-nitroanilino)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-(4-nitroanilino)propyl]azanium iodide?
The canonical SMILES for trimethyl-[2-(4-nitroanilino)propyl]azanium iodide is CC(C[N+](C)(C)C)Nc1ccc([N+](=O)[O-])cc1.[I-].
What is the InChIKey of trimethyl-[2-(4-nitroanilino)propyl]azanium iodide?
The InChIKey is CYCJYAGFQWFGBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N3O2.HI/c1-10(9-15(2,3)4)13-11-5-7-12(8-6-11)14(16)17;/h5-8,10,13H,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(4-nitroanilino)propyl]azanium iodide?
trimethyl-[2-(4-nitroanilino)propyl]azanium iodide has a molecular weight of 365.22 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(4-nitroanilino)propyl]azanium iodide is sourced from PubChem (CID 22155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).