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

C13H17NO3S — CID 23525119

IUPAC3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate
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
InChIKeyJPESQJHRJGNEDC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.00
Rot. Bonds4

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

3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate (PubChem CID 23525119) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate
PubChem CID23525119
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate
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
InChIKeyJPESQJHRJGNEDC-UHFFFAOYSA-N
XLogP1.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,3-Dihydro-2lambda6,3,4-benzothiadiazepine 2,2-dioxide
CID 67109314
3,2-Benzothiazepine 3,3-dioxide
CID 129868785
(NE)-2-methyl-N-[(2-methylphenyl)methylidene]propane-2-sulfonamide
CID 135073249
1-[(2-Methylbenzyl)sulfonyl]azepane
CID 17741262
3-[Dimethyl(3-phenylpropyl)azaniumyl]propane-1-sulfonate
CID 21636513
3-[Dimethyl(4-phenylbutyl)azaniumyl]propane-1-sulfonate
CID 21636515
4-[Dimethyl(3-phenylpropyl)azaniumyl]butane-1-sulfonate
CID 21636528
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

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate?
The IUPAC name of 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate (CID 23525119) is 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate 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-sulfonate?
The InChIKey is JPESQJHRJGNEDC-UHFFFAOYSA-N. 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.
What are the key properties of 3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate?
3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate has a molecular weight of 267.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-sulfonate is sourced from PubChem (CID 23525119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).