3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride

C20H34Cl2N2O6 — CID 110185724

IUPAC3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
SMILESCOc1cc(C(=O)OCCC[NH+]2CC[NH+](CCCO)CC2)cc(OC)c1OC.[Cl-].[Cl-]
InChIInChI=1S/C20H32N2O6.2ClH/c1-25-17-14-16(15-18(26-2)19(17)27-3)20(24)28-13-5-7-22-10-8-21(9-11-22)6-4-12-23;;/h14-15,23H,4-13H2,1-3H3;2*1H
InChIKeyVRGFKHOUNQBEIK-UHFFFAOYSA-N
MW469.41 g/mol
LogP-7.57
Rot. Bonds11

About 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride

3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride (PubChem CID 110185724) has the molecular formula C20H34Cl2N2O6 and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride.

Molecular Properties

Compound Name3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
PubChem CID110185724
Molecular FormulaC20H34Cl2N2O6
Molecular Weight469.41 g/mol
Exact Mass468.18
IUPAC Name3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
SMILESCOc1cc(C(=O)OCCC[NH+]2CC[NH+](CCCO)CC2)cc(OC)c1OC.[Cl-].[Cl-]
InChIInChI=1S/C20H32N2O6.2ClH/c1-25-17-14-16(15-18(26-2)19(17)27-3)20(24)28-13-5-7-22-10-8-21(9-11-22)6-4-12-23;;/h14-15,23H,4-13H2,1-3H3;2*1H
InChIKeyVRGFKHOUNQBEIK-UHFFFAOYSA-N
XLogP-7.57
TPSA83.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 5-7.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride
CID 110185447
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110174337
2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride
CID 44655614
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
2-(3,4-dimethoxyphenoxy)ethyl-ethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium chloride
CID 110186006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
The IUPAC name of 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride (CID 110185724) is 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride.
What is the SMILES notation for 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
The canonical SMILES for 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride is COc1cc(C(=O)OCCC[NH+]2CC[NH+](CCCO)CC2)cc(OC)c1OC.[Cl-].[Cl-].
What is the InChIKey of 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
The InChIKey is VRGFKHOUNQBEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6.2ClH/c1-25-17-14-16(15-18(26-2)19(17)27-3)20(24)28-13-5-7-22-10-8-21(9-11-22)6-4-12-23;;/h14-15,23H,4-13H2,1-3H3;2*1H.
What are the key properties of 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride has a molecular weight of 469.41 g/mol, XLogP of -7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride is sourced from PubChem (CID 110185724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).