3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride

C30H46Cl2N2O10 — CID 5776

About 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride

3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride (PubChem CID 5776) has the molecular formula C30H46Cl2N2O10 and a molecular weight of 665.61 g/mol. Its IUPAC name is 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride.

Molecular Properties

• Compound Name: 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride
• PubChem CID: 5776
• Molecular Formula: C30H46Cl2N2O10
• Molecular Weight: 665.61 g/mol
• Exact Mass: 664.25
• IUPAC Name: 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride
• SMILES: COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cl.Cl
• InChI: InChI=1S/C30H44N2O10.2ClH/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6;;/h17-20H,9-16H2,1-8H3;2*1H
• InChIKey: GIOKUMNZQFCEPI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 114.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride?

The IUPAC name of 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride (CID 5776) is 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride.

What is the SMILES notation for 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride?

The canonical SMILES for 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride is COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cl.Cl.

What is the InChIKey of 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride?

The InChIKey is GIOKUMNZQFCEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O10.2ClH/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6;;/h17-20H,9-16H2,1-8H3;2*1H.

What are the key properties of 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride?

3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride has a molecular weight of 665.61 g/mol, XLogP of 4.24, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride is sourced from PubChem (CID 5776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).