3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid

C13H18NO3S+ — CID 23525120

IUPAC3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[N+]1=Cc2ccccc2CCC1
InChIInChI=1S/C13H17NO3S/c15-18(16,17)10-4-9-14-8-3-7-12-5-1-2-6-13(12)11-14/h1-2,5-6,11H,3-4,7-10H2/p+1
InChIKeyJPESQJHRJGNEDC-UHFFFAOYSA-O
MW268.36 g/mol
LogP1.34
Rot. Bonds4

About 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid

3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid (PubChem CID 23525120) has the molecular formula C13H18NO3S+ and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid
PubChem CID23525120
Molecular FormulaC13H18NO3S+
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[N+]1=Cc2ccccc2CCC1
InChIInChI=1S/C13H17NO3S/c15-18(16,17)10-4-9-14-8-3-7-12-5-1-2-6-13(12)11-14/h1-2,5-6,11H,3-4,7-10H2/p+1
InChIKeyJPESQJHRJGNEDC-UHFFFAOYSA-O
XLogP1.34
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

4-Phenyl-1-(3'-sulfopropyl)-1,2,3,6 tetrahydropyridine
CID 9817906
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate
CID 18346527
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonic acid
CID 18346528
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
CID 18346529
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonic acid
CID 18346530
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
CID 18714793
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 18714794
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
CID 18714796
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid
CID 18714797
1-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate
CID 21044663
3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate
CID 23525119
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate;2-pentyl-3,4-dihydroisoquinolin-2-ium
CID 53708563

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid (CID 23525120) is 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid is O=S(=O)(O)CCC[N+]1=Cc2ccccc2CCC1.
What is the InChIKey of 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid?
The InChIKey is JPESQJHRJGNEDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO3S/c15-18(16,17)10-4-9-14-8-3-7-12-5-1-2-6-13(12)11-14/h1-2,5-6,11H,3-4,7-10H2/p+1.
What are the key properties of 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid?
3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid has a molecular weight of 268.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 23525120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).