N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C23H35IN4O — CID 109444286

About N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109444286) has the molecular formula C23H35IN4O and a molecular weight of 510.46 g/mol. Its IUPAC name is N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 109444286
• Molecular Formula: C23H35IN4O
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.19
• IUPAC Name: N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C23H34N4O.HI/c1-2-24-23(27-16-20-10-5-6-11-21(20)17-27)25-13-7-12-22(28)26-14-18-8-3-4-9-19(18)15-26;/h3-4,8-9,20-21H,2,5-7,10-17H2,1H3,(H,24,25);1H
• InChIKey: DVMMBSVWFNRIJI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109444286) is N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CC2CCCCC2C1.I.

What is the InChIKey of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The InChIKey is DVMMBSVWFNRIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.HI/c1-2-24-23(27-16-20-10-5-6-11-21(20)17-27)25-13-7-12-22(28)26-14-18-8-3-4-9-19(18)15-26;/h3-4,8-9,20-21H,2,5-7,10-17H2,1H3,(H,24,25);1H.

What are the key properties of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 510.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109444286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).