2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine

C32H35ClN5O3+ — CID 178060230

About 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine

2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine (PubChem CID 178060230) has the molecular formula C32H35ClN5O3+ and a molecular weight of 573.12 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine
• PubChem CID: 178060230
• Molecular Formula: C32H35ClN5O3+
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine
• SMILES: CC1(C)COC/C1=[N+]1\C(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)=Nc2ccc(N)cc21
• InChI: InChI=1S/C32H35ClN5O3/c1-31(2)19-39-18-28(31)38-25-15-22(34)8-9-24(25)36-29(38)17-37-13-11-20(12-14-37)23-5-4-6-26-30(23)41-32(3,40-26)27-10-7-21(33)16-35-27/h4-10,15-16,20H,11-14,17-19,34H2,1-3H3/q+1/b38-28+/t32-/m0/s1
• InChIKey: CYGFNNBYVPJDOI-ZAKBYLTGSA-N
• XLogP: 6.03
• TPSA: 85.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine?

The IUPAC name of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine (CID 178060230) is 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine.

What is the SMILES notation for 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine?

The canonical SMILES for 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine is CC1(C)COC/C1=[N+]1\C(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)=Nc2ccc(N)cc21.

What is the InChIKey of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine?

The InChIKey is CYGFNNBYVPJDOI-ZAKBYLTGSA-N. The full InChI is InChI=1S/C32H35ClN5O3/c1-31(2)19-39-18-28(31)38-25-15-22(34)8-9-24(25)36-29(38)17-37-13-11-20(12-14-37)23-5-4-6-26-30(23)41-32(3,40-26)27-10-7-21(33)16-35-27/h4-10,15-16,20H,11-14,17-19,34H2,1-3H3/q+1/b38-28+/t32-/m0/s1.

What are the key properties of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine?

2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine has a molecular weight of 573.12 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(4,4-dimethyloxolan-3-ylidene)benzimidazol-3-ium-5-amine is sourced from PubChem (CID 178060230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).