3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol

C27H51N3O9 — CID 18740667

IUPAC3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol
SMILESOC1(CN2CCN(CC3(O)COCCCOC3)CCN(CC3(O)COCCCOC3)CC2)COCCCOC1
InChIInChI=1S/C27H51N3O9/c31-25(19-34-10-1-11-35-20-25)16-28-4-6-29(17-26(32)21-36-12-2-13-37-22-26)8-9-30(7-5-28)18-27(33)23-38-14-3-15-39-24-27/h31-33H,1-24H2
InChIKeyVQBNATYNDDVGMT-UHFFFAOYSA-N
MW561.72 g/mol
LogP-1.59
Rot. Bonds6

About 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol

3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol (PubChem CID 18740667) has the molecular formula C27H51N3O9 and a molecular weight of 561.72 g/mol. Its IUPAC name is 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol.

Molecular Properties

Compound Name3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol
PubChem CID18740667
Molecular FormulaC27H51N3O9
Molecular Weight561.72 g/mol
Exact Mass561.36
IUPAC Name3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol
SMILESOC1(CN2CCN(CC3(O)COCCCOC3)CCN(CC3(O)COCCCOC3)CC2)COCCCOC1
InChIInChI=1S/C27H51N3O9/c31-25(19-34-10-1-11-35-20-25)16-28-4-6-29(17-26(32)21-36-12-2-13-37-22-26)8-9-30(7-5-28)18-27(33)23-38-14-3-15-39-24-27/h31-33H,1-24H2
InChIKeyVQBNATYNDDVGMT-UHFFFAOYSA-N
XLogP-1.59
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol?
The IUPAC name of 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol (CID 18740667) is 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol.
What is the SMILES notation for 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol?
The canonical SMILES for 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol is OC1(CN2CCN(CC3(O)COCCCOC3)CCN(CC3(O)COCCCOC3)CC2)COCCCOC1.
What is the InChIKey of 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol?
The InChIKey is VQBNATYNDDVGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O9/c31-25(19-34-10-1-11-35-20-25)16-28-4-6-29(17-26(32)21-36-12-2-13-37-22-26)8-9-30(7-5-28)18-27(33)23-38-14-3-15-39-24-27/h31-33H,1-24H2.
What are the key properties of 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol?
3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol has a molecular weight of 561.72 g/mol, XLogP of -1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,7-bis[(3-hydroxy-1,5-dioxocan-3-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-1,5-dioxocan-3-ol is sourced from PubChem (CID 18740667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).