methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium

C21H38N2O5S — CID 20534914

IUPACmethanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium
SMILESCCCCC[NH+](CCCCC)CCCCc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C20H34N2O2.CH4O3S/c1-3-5-8-16-21(17-9-6-4-2)18-10-7-11-19-12-14-20(15-13-19)22(23)24;1-5(2,3)4/h12-15H,3-11,16-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKMSBMOVCMNTGRF-UHFFFAOYSA-N
MW430.61 g/mol
LogP3.34
Rot. Bonds14

About methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium

methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium (PubChem CID 20534914) has the molecular formula C21H38N2O5S and a molecular weight of 430.61 g/mol. Its IUPAC name is methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium.

Molecular Properties

Compound Namemethanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium
PubChem CID20534914
Molecular FormulaC21H38N2O5S
Molecular Weight430.61 g/mol
Exact Mass430.25
IUPAC Namemethanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium
SMILESCCCCC[NH+](CCCCC)CCCCc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C20H34N2O2.CH4O3S/c1-3-5-8-16-21(17-9-6-4-2)18-10-7-11-19-12-14-20(15-13-19)22(23)24;1-5(2,3)4/h12-15H,3-11,16-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyKMSBMOVCMNTGRF-UHFFFAOYSA-N
XLogP3.34
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
ethane;1-nitro-4-propylbenzene
CID 123575523
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium?
The IUPAC name of methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium (CID 20534914) is methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium.
What is the SMILES notation for methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium?
The canonical SMILES for methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium is CCCCC[NH+](CCCCC)CCCCc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium?
The InChIKey is KMSBMOVCMNTGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2.CH4O3S/c1-3-5-8-16-21(17-9-6-4-2)18-10-7-11-19-12-14-20(15-13-19)22(23)24;1-5(2,3)4/h12-15H,3-11,16-18H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium?
methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium has a molecular weight of 430.61 g/mol, XLogP of 3.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium is sourced from PubChem (CID 20534914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).