4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione

C28H30N5S+ — CID 123409808

About 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione

4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione (PubChem CID 123409808) has the molecular formula C28H30N5S+ and a molecular weight of 468.65 g/mol. Its IUPAC name is 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

• Compound Name: 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione
• PubChem CID: 123409808
• Molecular Formula: C28H30N5S+
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.22
• IUPAC Name: 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione
• SMILES: CC(c1c[nH]c(=S)[nH]1)c1cccc2c1ccc[n+]2-c1ccc2c(c1)CCC(CC1CN=CN1)C2
• InChI: InChI=1S/C28H29N5S/c1-18(26-16-30-28(34)32-26)24-4-2-6-27-25(24)5-3-11-33(27)23-10-9-20-12-19(7-8-21(20)14-23)13-22-15-29-17-31-22/h2-6,9-11,14,16-19,22H,7-8,12-13,15H2,1H3,(H2-,29,30,31,32,34)/p+1
• InChIKey: RGHYUMBTQPLUSE-UHFFFAOYSA-O
• XLogP: 5.15
• TPSA: 59.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione?

The IUPAC name of 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione (CID 123409808) is 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione.

What is the SMILES notation for 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione?

The canonical SMILES for 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione is CC(c1c[nH]c(=S)[nH]1)c1cccc2c1ccc[n+]2-c1ccc2c(c1)CCC(CC1CN=CN1)C2.

What is the InChIKey of 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione?

The InChIKey is RGHYUMBTQPLUSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N5S/c1-18(26-16-30-28(34)32-26)24-4-2-6-27-25(24)5-3-11-33(27)23-10-9-20-12-19(7-8-21(20)14-23)13-22-15-29-17-31-22/h2-6,9-11,14,16-19,22H,7-8,12-13,15H2,1H3,(H2-,29,30,31,32,34)/p+1.

What are the key properties of 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione?

4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 468.65 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[6-(4,5-dihydro-1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]quinolin-1-ium-5-yl]ethyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 123409808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).