4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile

C31H39N4O3+ — CID 123983126

About 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile (PubChem CID 123983126) has the molecular formula C31H39N4O3+ and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 123983126
• Molecular Formula: C31H39N4O3+
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.30
• IUPAC Name: 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1ccc2ncc(C#N)c(CC[N+]3(C)CC(C)CC(NCc4ccc5c(c4)OCCO5)CC3C)c2c1
• InChI: InChI=1S/C31H39N4O3/c1-21-13-25(33-18-23-5-8-30-31(15-23)38-12-11-37-30)14-22(2)35(3,20-21)10-9-27-24(17-32)19-34-29-7-6-26(36-4)16-28(27)29/h5-8,15-16,19,21-22,25,33H,9-14,18,20H2,1-4H3/q+1
• InChIKey: LOOGZFFPIGNDSS-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 76.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile (CID 123983126) is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(CC[N+]3(C)CC(C)CC(NCc4ccc5c(c4)OCCO5)CC3C)c2c1.

What is the InChIKey of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is LOOGZFFPIGNDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N4O3/c1-21-13-25(33-18-23-5-8-30-31(15-23)38-12-11-37-30)14-22(2)35(3,20-21)10-9-27-24(17-32)19-34-29-7-6-26(36-4)16-28(27)29/h5-8,15-16,19,21-22,25,33H,9-14,18,20H2,1-4H3/q+1.

What are the key properties of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 515.68 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 123983126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).