1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide

C13H18BrN5O2S — CID 18413427

IUPAC1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide
SMILESCSc1cc(N)c([N+](=O)[O-])cc1NCCn1ccc[n+]1C.[Br-]
InChIInChI=1S/C13H18N5O2S.BrH/c1-16-5-3-6-17(16)7-4-15-11-9-12(18(19)20)10(14)8-13(11)21-2;/h3,5-6,8-9,15H,4,7,14H2,1-2H3;1H/q+1;/p-1
InChIKeyQMYCKBYIXCOXIZ-UHFFFAOYSA-M
MW388.29 g/mol
LogP-1.36
Rot. Bonds6

About 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide

1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide (PubChem CID 18413427) has the molecular formula C13H18BrN5O2S and a molecular weight of 388.29 g/mol. Its IUPAC name is 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide.

Molecular Properties

Compound Name1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide
PubChem CID18413427
Molecular FormulaC13H18BrN5O2S
Molecular Weight388.29 g/mol
Exact Mass387.04
IUPAC Name1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide
SMILESCSc1cc(N)c([N+](=O)[O-])cc1NCCn1ccc[n+]1C.[Br-]
InChIInChI=1S/C13H18N5O2S.BrH/c1-16-5-3-6-17(16)7-4-15-11-9-12(18(19)20)10(14)8-13(11)21-2;/h3,5-6,8-9,15H,4,7,14H2,1-2H3;1H/q+1;/p-1
InChIKeyQMYCKBYIXCOXIZ-UHFFFAOYSA-M
XLogP-1.36
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide?
The IUPAC name of 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide (CID 18413427) is 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide.
What is the SMILES notation for 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide?
The canonical SMILES for 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide is CSc1cc(N)c([N+](=O)[O-])cc1NCCn1ccc[n+]1C.[Br-].
What is the InChIKey of 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide?
The InChIKey is QMYCKBYIXCOXIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N5O2S.BrH/c1-16-5-3-6-17(16)7-4-15-11-9-12(18(19)20)10(14)8-13(11)21-2;/h3,5-6,8-9,15H,4,7,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide?
1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide has a molecular weight of 388.29 g/mol, XLogP of -1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide is sourced from PubChem (CID 18413427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).