[3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate

C33H43Cl2N2O4+ — CID 67670548

About [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate

[3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (PubChem CID 67670548) has the molecular formula C33H43Cl2N2O4+ and a molecular weight of 602.62 g/mol. Its IUPAC name is [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
• PubChem CID: 67670548
• Molecular Formula: C33H43Cl2N2O4+
• Molecular Weight: 602.62 g/mol
• Exact Mass: 601.26
• IUPAC Name: [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
• SMILES: C=CC[N@@+]1(CC(C)C)CC[C@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(OC)C1
• InChI: InChI=1S/C33H42Cl2N2O4/c1-6-15-37(21-23(2)3)16-14-32(26-8-7-9-28(19-26)41-24(4)38)20-27(12-13-33(32,22-37)40-5)36-31(39)18-25-10-11-29(34)30(35)17-25/h6-11,17,19,23,27H,1,12-16,18,20-22H2,2-5H3/p+1/t27-,32+,33?,37-/m0/s1
• InChIKey: DYUYSLCMIYJKFA-GAAFHUDJSA-O
• XLogP: 6.52
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (CID 67670548) is [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate is C=CC[N@@+]1(CC(C)C)CC[C@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(OC)C1.

What is the InChIKey of [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?

The InChIKey is DYUYSLCMIYJKFA-GAAFHUDJSA-O. The full InChI is InChI=1S/C33H42Cl2N2O4/c1-6-15-37(21-23(2)3)16-14-32(26-8-7-9-28(19-26)41-24(4)38)20-27(12-13-33(32,22-37)40-5)36-31(39)18-25-10-11-29(34)30(35)17-25/h6-11,17,19,23,27H,1,12-16,18,20-22H2,2-5H3/p+1/t27-,32+,33?,37-/m0/s1.

What are the key properties of [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?

[3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate has a molecular weight of 602.62 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate is sourced from PubChem (CID 67670548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).