2-methoxy-6-nitroaniline;tetrabutylazanium;iodide

C23H44IN3O3 — CID 159681209

IUPAC2-methoxy-6-nitroaniline;tetrabutylazanium;iodide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1cccc([N+](=O)[O-])c1N.[I-]
InChIInChI=1S/C16H36N.C7H8N2O3.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12-6-4-2-3-5(7(6)8)9(10)11;/h5-16H2,1-4H3;2-4H,8H2,1H3;1H/q+1;;/p-1
InChIKeyMVFMRBZVOKOBRG-UHFFFAOYSA-M
MW537.53 g/mol
LogP3.19
Rot. Bonds14

About 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide

2-methoxy-6-nitroaniline;tetrabutylazanium;iodide (PubChem CID 159681209) has the molecular formula C23H44IN3O3 and a molecular weight of 537.53 g/mol. Its IUPAC name is 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide.

Molecular Properties

Compound Name2-methoxy-6-nitroaniline;tetrabutylazanium;iodide
PubChem CID159681209
Molecular FormulaC23H44IN3O3
Molecular Weight537.53 g/mol
Exact Mass537.24
IUPAC Name2-methoxy-6-nitroaniline;tetrabutylazanium;iodide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1cccc([N+](=O)[O-])c1N.[I-]
InChIInChI=1S/C16H36N.C7H8N2O3.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12-6-4-2-3-5(7(6)8)9(10)11;/h5-16H2,1-4H3;2-4H,8H2,1H3;1H/q+1;;/p-1
InChIKeyMVFMRBZVOKOBRG-UHFFFAOYSA-M
XLogP3.19
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

2-(hexoxymethyl)-6-nitroaniline
CID 107352254
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743
2-amino-3-nitro-N-octylbenzamide
CID 115936915
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-hexoxy-6-nitrobenzonitrile
CID 125468963
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
4-(2-methoxy-6-nitrophenyl)but-3-enal
CID 170482533
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide?
The IUPAC name of 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide (CID 159681209) is 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide.
What is the SMILES notation for 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide?
The canonical SMILES for 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide is CCCC[N+](CCCC)(CCCC)CCCC.COc1cccc([N+](=O)[O-])c1N.[I-].
What is the InChIKey of 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide?
The InChIKey is MVFMRBZVOKOBRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C7H8N2O3.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12-6-4-2-3-5(7(6)8)9(10)11;/h5-16H2,1-4H3;2-4H,8H2,1H3;1H/q+1;;/p-1.
What are the key properties of 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide?
2-methoxy-6-nitroaniline;tetrabutylazanium;iodide has a molecular weight of 537.53 g/mol, XLogP of 3.19, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitroaniline;tetrabutylazanium;iodide is sourced from PubChem (CID 159681209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).