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

C34H43Cl2N2O5+ — CID 67668436

About [3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (PubChem CID 67668436) has the molecular formula C34H43Cl2N2O5+ and a molecular weight of 630.63 g/mol. Its IUPAC name is [3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
• PubChem CID: 67668436
• Molecular Formula: C34H43Cl2N2O5+
• Molecular Weight: 630.63 g/mol
• Exact Mass: 629.25
• IUPAC Name: [3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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(C)=O)C1
• InChI: InChI=1S/C34H42Cl2N2O5/c1-6-15-38(21-23(2)3)16-14-33(27-8-7-9-29(19-27)42-24(4)39)20-28(12-13-34(33,22-38)43-25(5)40)37-32(41)18-26-10-11-30(35)31(36)17-26/h6-11,17,19,23,28H,1,12-16,18,20-22H2,2-5H3/p+1/t28-,33+,34?,38-/m0/s1
• InChIKey: CSMXIDWAGYJBNQ-GHVLXAGPSA-O
• XLogP: 6.43
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (CID 67668436) is [3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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(C)=O)C1.

What is the InChIKey of [3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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 CSMXIDWAGYJBNQ-GHVLXAGPSA-O. The full InChI is InChI=1S/C34H42Cl2N2O5/c1-6-15-38(21-23(2)3)16-14-33(27-8-7-9-29(19-27)42-24(4)39)20-28(12-13-34(33,22-38)43-25(5)40)37-32(41)18-26-10-11-30(35)31(36)17-26/h6-11,17,19,23,28H,1,12-16,18,20-22H2,2-5H3/p+1/t28-,33+,34?,38-/m0/s1.

What are the key properties of [3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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 630.63 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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 67668436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).