3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid

C30H42Cl2N3O6+ — CID 18323931

About 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid

3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid (PubChem CID 18323931) has the molecular formula C30H42Cl2N3O6+ and a molecular weight of 611.59 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid
• PubChem CID: 18323931
• Molecular Formula: C30H42Cl2N3O6+
• Molecular Weight: 611.59 g/mol
• Exact Mass: 610.24
• IUPAC Name: 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid
• SMILES: COc1cc(NC(=O)NC(C[N+]2(CCC(=O)O)CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC
• InChI: InChI=1S/C30H41Cl2N3O6/c1-19(2)25(34-30(38)33-22-16-26(39-3)29(41-5)27(17-22)40-4)18-35(13-10-28(36)37)11-8-20(9-12-35)14-21-6-7-23(31)24(32)15-21/h6-7,15-17,19-20,25H,8-14,18H2,1-5H3,(H2-,33,34,36,37,38)/p+1
• InChIKey: CUTSPHNEUOMVBP-UHFFFAOYSA-O
• XLogP: 6.11
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid (CID 18323931) is 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid is COc1cc(NC(=O)NC(C[N+]2(CCC(=O)O)CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC.

What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid?

The InChIKey is CUTSPHNEUOMVBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H41Cl2N3O6/c1-19(2)25(34-30(38)33-22-16-26(39-3)29(41-5)27(17-22)40-4)18-35(13-10-28(36)37)11-8-20(9-12-35)14-21-6-7-23(31)24(32)15-21/h6-7,15-17,19-20,25H,8-14,18H2,1-5H3,(H2-,33,34,36,37,38)/p+1.

What are the key properties of 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid?

3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid has a molecular weight of 611.59 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 18323931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).