(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride

C11H18Cl2NO+ — CID 23652277

IUPAC(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride
SMILESC[C@H]1C[NH2+]CCc2ccc(Cl)cc21.Cl.O
InChIInChI=1S/C11H14ClN.ClH.H2O/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;/h2-3,6,8,13H,4-5,7H2,1H3;1H;1H2/p+1/t8-;;/m0../s1
InChIKeyNBENLXSMFWRJRU-JZGIKJSDSA-O
MW251.18 g/mol
LogP1.16
Rot. Bonds

About (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride

(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride (PubChem CID 23652277) has the molecular formula C11H18Cl2NO+ and a molecular weight of 251.18 g/mol. Its IUPAC name is (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride.

Molecular Properties

Compound Name(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride
PubChem CID23652277
Molecular FormulaC11H18Cl2NO+
Molecular Weight251.18 g/mol
Exact Mass250.08
IUPAC Name(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride
SMILESC[C@H]1C[NH2+]CCc2ccc(Cl)cc21.Cl.O
InChIInChI=1S/C11H14ClN.ClH.H2O/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;/h2-3,6,8,13H,4-5,7H2,1H3;1H;1H2/p+1/t8-;;/m0../s1
InChIKeyNBENLXSMFWRJRU-JZGIKJSDSA-O
XLogP1.16
TPSA48.11 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride?
The IUPAC name of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride (CID 23652277) is (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride.
What is the SMILES notation for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride?
The canonical SMILES for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride is C[C@H]1C[NH2+]CCc2ccc(Cl)cc21.Cl.O.
What is the InChIKey of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride?
The InChIKey is NBENLXSMFWRJRU-JZGIKJSDSA-O. The full InChI is InChI=1S/C11H14ClN.ClH.H2O/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;/h2-3,6,8,13H,4-5,7H2,1H3;1H;1H2/p+1/t8-;;/m0../s1.
What are the key properties of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride?
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride has a molecular weight of 251.18 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium;hydrate;hydrochloride is sourced from PubChem (CID 23652277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).