(Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride

C29H37Cl2NO9 — CID 10941106

About (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride

(Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride (PubChem CID 10941106) has the molecular formula C29H37Cl2NO9 and a molecular weight of 614.52 g/mol. Its IUPAC name is (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride.

Molecular Properties

• Compound Name: (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride
• PubChem CID: 10941106
• Molecular Formula: C29H37Cl2NO9
• Molecular Weight: 614.52 g/mol
• Exact Mass: 613.18
• IUPAC Name: (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride
• SMILES: COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C(Cl)=C/C(=O)O)CC2.[Cl-]
• InChI: InChI=1S/C29H36ClNO9.ClH/c1-31(9-7-11-40-29(34)21(30)17-27(32)33)10-8-19-15-23(35-2)24(36-3)16-20(19)22(31)12-18-13-25(37-4)28(39-6)26(14-18)38-5;/h13-17,22H,7-12H2,1-6H3;1H/b21-17-;/t22-,31-;/m1./s1
• InChIKey: VPZDEXRRCKZZNV-WCFIZLGKSA-N
• XLogP: 1.16
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride?

The IUPAC name of (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride (CID 10941106) is (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride.

What is the SMILES notation for (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride?

The canonical SMILES for (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride is COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C(Cl)=C/C(=O)O)CC2.[Cl-].

What is the InChIKey of (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride?

The InChIKey is VPZDEXRRCKZZNV-WCFIZLGKSA-N. The full InChI is InChI=1S/C29H36ClNO9.ClH/c1-31(9-7-11-40-29(34)21(30)17-27(32)33)10-8-19-15-23(35-2)24(36-3)16-20(19)22(31)12-18-13-25(37-4)28(39-6)26(14-18)38-5;/h13-17,22H,7-12H2,1-6H3;1H/b21-17-;/t22-,31-;/m1./s1.

What are the key properties of (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride?

(Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride has a molecular weight of 614.52 g/mol, XLogP of 1.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-chloro-4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid chloride is sourced from PubChem (CID 10941106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).