(1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide

C55H69BrN2O7S2 — CID 11593267

About (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide

(1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide (PubChem CID 11593267) has the molecular formula C55H69BrN2O7S2 and a molecular weight of 1014.20 g/mol. Its IUPAC name is (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide.

Molecular Properties

• Compound Name: (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide
• PubChem CID: 11593267
• Molecular Formula: C55H69BrN2O7S2
• Molecular Weight: 1014.20 g/mol
• Exact Mass: 1012.37
• IUPAC Name: (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide
• SMILES: C[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1cccs1)c1cccs1)C2.O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.[Br-]
• InChI: InChI=1S/C25H37NO4.C19H24NS2.C11H8O3.BrH/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;3-6,9-10,13-16H,7-8,11-12H2,1-2H3;1-6,12H,(H,13,14);1H/q;+1;;/p-1/t;14?,15-,16+
• InChIKey: AZXFVKMRDHPQLX-HSDFUIACSA-M
• XLogP: 8.61
• TPSA: 139.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.20
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?

The IUPAC name of (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide (CID 11593267) is (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide.

What is the SMILES notation for (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?

The canonical SMILES for (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1cccs1)c1cccs1)C2.O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.[Br-].

What is the InChIKey of (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?

The InChIKey is AZXFVKMRDHPQLX-HSDFUIACSA-M. The full InChI is InChI=1S/C25H37NO4.C19H24NS2.C11H8O3.BrH/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;3-6,9-10,13-16H,7-8,11-12H2,1-2H3;1-6,12H,(H,13,14);1H/q;+1;;/p-1/t;14?,15-,16+;;.

What are the key properties of (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide?

(1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide has a molecular weight of 1014.20 g/mol, XLogP of 8.61, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide is sourced from PubChem (CID 11593267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).