3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride

C31H46Cl2N2O10 — CID 29976

IUPAC3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
SMILESCOc1cc(C(=O)OCCC[NH+]2CCC[NH+](CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.[Cl-].[Cl-]
InChIInChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H
InChIKeyVILIWRRWAWKXRW-UHFFFAOYSA-N
MW677.62 g/mol
LogP-5.29
Rot. Bonds16

About 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride

3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride (PubChem CID 29976) has the molecular formula C31H46Cl2N2O10 and a molecular weight of 677.62 g/mol. Its IUPAC name is 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride.

Molecular Properties

Compound Name3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
PubChem CID29976
Molecular FormulaC31H46Cl2N2O10
Molecular Weight677.62 g/mol
Exact Mass676.25
IUPAC Name3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
SMILESCOc1cc(C(=O)OCCC[NH+]2CCC[NH+](CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.[Cl-].[Cl-]
InChIInChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H
InChIKeyVILIWRRWAWKXRW-UHFFFAOYSA-N
XLogP-5.29
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.62
LogP ≤ 5-5.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
The IUPAC name of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride (CID 29976) is 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride.
What is the SMILES notation for 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
The canonical SMILES for 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride is COc1cc(C(=O)OCCC[NH+]2CCC[NH+](CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.[Cl-].[Cl-].
What is the InChIKey of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
The InChIKey is VILIWRRWAWKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H.
What are the key properties of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride has a molecular weight of 677.62 g/mol, XLogP of -5.29, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride is sourced from PubChem (CID 29976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).