5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

C18H25BrN4O4S — CID 169278421

IUPAC5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1c(N2CCOCC2)cc(Br)c[n+]1N
InChIInChI=1S/C9H13BrN4O.C9H12O3S/c10-7-5-8(9(11)14(12)6-7)13-1-3-15-4-2-13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h5-6,11H,1-4,12H2;4-5H,1-3H3,(H,10,11,12)
InChIKeyAKKNXQAPBNHESQ-UHFFFAOYSA-N
MW473.39 g/mol
LogP1.39
Rot. Bonds2

About 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (PubChem CID 169278421) has the molecular formula C18H25BrN4O4S and a molecular weight of 473.39 g/mol. Its IUPAC name is 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
PubChem CID169278421
Molecular FormulaC18H25BrN4O4S
Molecular Weight473.39 g/mol
Exact Mass472.08
IUPAC Name5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1c(N2CCOCC2)cc(Br)c[n+]1N
InChIInChI=1S/C9H13BrN4O.C9H12O3S/c10-7-5-8(9(11)14(12)6-7)13-1-3-15-4-2-13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h5-6,11H,1-4,12H2;4-5H,1-3H3,(H,10,11,12)
InChIKeyAKKNXQAPBNHESQ-UHFFFAOYSA-N
XLogP1.39
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (CID 169278421) is 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1c(N2CCOCC2)cc(Br)c[n+]1N.
What is the InChIKey of 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is AKKNXQAPBNHESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O.C9H12O3S/c10-7-5-8(9(11)14(12)6-7)13-1-3-15-4-2-13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h5-6,11H,1-4,12H2;4-5H,1-3H3,(H,10,11,12).
What are the key properties of 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 473.39 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 169278421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).