1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

C17H20N4O3S — CID 86667816

IUPAC1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc2ncccc2[n+]1N
InChIInChI=1S/C9H12O3S.C8H8N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;9-8-4-3-6-7(12(8)10)2-1-5-11-6/h4-5H,1-3H3,(H,10,11,12);1-5,9H,10H2
InChIKeyGBSOHRSJXBDXMW-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.33
Rot. Bonds1

About 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (PubChem CID 86667816) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
PubChem CID86667816
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc2ncccc2[n+]1N
InChIInChI=1S/C9H12O3S.C8H8N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;9-8-4-3-6-7(12(8)10)2-1-5-11-6/h4-5H,1-3H3,(H,10,11,12);1-5,9H,10H2
InChIKeyGBSOHRSJXBDXMW-UHFFFAOYSA-N
XLogP1.33
TPSA126.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (CID 86667816) is 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc2ncccc2[n+]1N.
What is the InChIKey of 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is GBSOHRSJXBDXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C8H8N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;9-8-4-3-6-7(12(8)10)2-1-5-11-6/h4-5H,1-3H3,(H,10,11,12);1-5,9H,10H2.
What are the key properties of 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 360.44 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 86667816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).