actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride

C24H32AcCl2N3O- — CID 158669538

About actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride

actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride (PubChem CID 158669538) has the molecular formula C24H32AcCl2N3O- and a molecular weight of 676.45 g/mol. Its IUPAC name is actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
• PubChem CID: 158669538
• Molecular Formula: C24H32AcCl2N3O-
• Molecular Weight: 676.45 g/mol
• Exact Mass: 675.22
• IUPAC Name: actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
• SMILES: Cl.Cl.O=C(CCC1CC[N-]CC1)c1ccc2c(c1)CCN(Cc1ccncc1)CC2.[Ac]
• InChI: InChI=1S/C24H30N3O.Ac.2ClH/c28-24(4-1-19-5-11-25-12-6-19)23-3-2-21-9-15-27(16-10-22(21)17-23)18-20-7-13-26-14-8-20;;;/h2-3,7-8,13-14,17,19H,1,4-6,9-12,15-16,18H2;;2*1H/q-1
• InChIKey: YXTQSFSNJFTOSJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 47.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.45
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?

The IUPAC name of actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride (CID 158669538) is actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?

The canonical SMILES for actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCC1CC[N-]CC1)c1ccc2c(c1)CCN(Cc1ccncc1)CC2.[Ac].

What is the InChIKey of actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?

The InChIKey is YXTQSFSNJFTOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O.Ac.2ClH/c28-24(4-1-19-5-11-25-12-6-19)23-3-2-21-9-15-27(16-10-22(21)17-23)18-20-7-13-26-14-8-20;;;/h2-3,7-8,13-14,17,19H,1,4-6,9-12,15-16,18H2;;2*1H/q-1;;;.

What are the key properties of actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?

actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride has a molecular weight of 676.45 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 158669538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).