methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium

C14H25N3O6S — CID 18522687

IUPACmethyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]CCNc1ccc([N+](=O)[O-])cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C13H21N3O2.CH4O4S/c1-3-11(4-2)14-9-10-15-12-5-7-13(8-6-12)16(17)18;1-5-6(2,3)4/h5-8,11,14-15H,3-4,9-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAIXQTGVTGLDUJW-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.85
Rot. Bonds9

About methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium

methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium (PubChem CID 18522687) has the molecular formula C14H25N3O6S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium.

Molecular Properties

Compound Namemethyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium
PubChem CID18522687
Molecular FormulaC14H25N3O6S
Molecular Weight363.44 g/mol
Exact Mass363.15
IUPAC Namemethyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]CCNc1ccc([N+](=O)[O-])cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C13H21N3O2.CH4O4S/c1-3-11(4-2)14-9-10-15-12-5-7-13(8-6-12)16(17)18;1-5-6(2,3)4/h5-8,11,14-15H,3-4,9-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAIXQTGVTGLDUJW-UHFFFAOYSA-N
XLogP0.85
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
[(2S)-2-hydroxypropyl]-[2-(4-nitroanilino)ethyl]azanium
CID 7083633
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N-(2,2-dimethoxyethyl)-4-nitroaniline
CID 19371061
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
CID 102254263
CID 102254263
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium?
The IUPAC name of methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium (CID 18522687) is methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium.
What is the SMILES notation for methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium?
The canonical SMILES for methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium is CCC(CC)[NH2+]CCNc1ccc([N+](=O)[O-])cc1.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium?
The InChIKey is AIXQTGVTGLDUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.CH4O4S/c1-3-11(4-2)14-9-10-15-12-5-7-13(8-6-12)16(17)18;1-5-6(2,3)4/h5-8,11,14-15H,3-4,9-10H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium?
methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium has a molecular weight of 363.44 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;2-(4-nitroanilino)ethyl-pentan-3-ylazanium is sourced from PubChem (CID 18522687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).