diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide

C19H33BrN2O2 — CID 12951738

IUPACdiethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide
SMILESCC[N+](CC)(CCCCc1ccc([N+](=O)[O-])cc1)CCC(C)C.[Br-]
InChIInChI=1S/C19H33N2O2.BrH/c1-5-21(6-2,16-14-17(3)4)15-8-7-9-18-10-12-19(13-11-18)20(22)23;/h10-13,17H,5-9,14-16H2,1-4H3;1H/q+1;/p-1
InChIKeyVQSUYEUGCGRCHD-UHFFFAOYSA-M
MW401.39 g/mol
LogP1.82
Rot. Bonds11

About diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide

diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide (PubChem CID 12951738) has the molecular formula C19H33BrN2O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide.

Molecular Properties

Compound Namediethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide
PubChem CID12951738
Molecular FormulaC19H33BrN2O2
Molecular Weight401.39 g/mol
Exact Mass400.17
IUPAC Namediethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide
SMILESCC[N+](CC)(CCCCc1ccc([N+](=O)[O-])cc1)CCC(C)C.[Br-]
InChIInChI=1S/C19H33N2O2.BrH/c1-5-21(6-2,16-14-17(3)4)15-8-7-9-18-10-12-19(13-11-18)20(22)23;/h10-13,17H,5-9,14-16H2,1-4H3;1H/q+1;/p-1
InChIKeyVQSUYEUGCGRCHD-UHFFFAOYSA-M
XLogP1.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

triethyl-[(4-nitrophenyl)methyl]azanium
CID 13139181
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
5-(4-nitrophenyl)pentanenitrile
CID 13350834
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
ethane;1-nitro-4-propylbenzene
CID 123575523
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
1-(5-methyl-4-methylidenehexyl)-4-nitrobenzene
CID 177187626

Frequently Asked Questions

What is the IUPAC name of diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide?
The IUPAC name of diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide (CID 12951738) is diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide.
What is the SMILES notation for diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide?
The canonical SMILES for diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide is CC[N+](CC)(CCCCc1ccc([N+](=O)[O-])cc1)CCC(C)C.[Br-].
What is the InChIKey of diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide?
The InChIKey is VQSUYEUGCGRCHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33N2O2.BrH/c1-5-21(6-2,16-14-17(3)4)15-8-7-9-18-10-12-19(13-11-18)20(22)23;/h10-13,17H,5-9,14-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide?
diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide has a molecular weight of 401.39 g/mol, XLogP of 1.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide is sourced from PubChem (CID 12951738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).