4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate

C22H36N3O8- — CID 171758859

IUPAC4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate
SMILESO=C([O-])c1ccc(CN2CCN([C@H](CO)[C@H](O)CO)CCN([C@H](CO)[C@H](O)CO)CC2)cc1
InChIInChI=1S/C22H37N3O8/c26-12-18(20(30)14-28)24-7-5-23(11-16-1-3-17(4-2-16)22(32)33)6-8-25(10-9-24)19(13-27)21(31)15-29/h1-4,18-21,26-31H,5-15H2,(H,32,33)/p-1/t18-,19-,20-,21-/m1/s1
InChIKeyYIZBXKZLELRVOJ-XRXFAXGQSA-M
MW470.54 g/mol
LogP-4.10
Rot. Bonds11

About 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate

4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate (PubChem CID 171758859) has the molecular formula C22H36N3O8- and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate
PubChem CID171758859
Molecular FormulaC22H36N3O8-
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Name4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate
SMILESO=C([O-])c1ccc(CN2CCN([C@H](CO)[C@H](O)CO)CCN([C@H](CO)[C@H](O)CO)CC2)cc1
InChIInChI=1S/C22H37N3O8/c26-12-18(20(30)14-28)24-7-5-23(11-16-1-3-17(4-2-16)22(32)33)6-8-25(10-9-24)19(13-27)21(31)15-29/h1-4,18-21,26-31H,5-15H2,(H,32,33)/p-1/t18-,19-,20-,21-/m1/s1
InChIKeyYIZBXKZLELRVOJ-XRXFAXGQSA-M
XLogP-4.10
TPSA171.23 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.54
LogP ≤ 5-4.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate?
The IUPAC name of 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate (CID 171758859) is 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate.
What is the SMILES notation for 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate?
The canonical SMILES for 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate is O=C([O-])c1ccc(CN2CCN([C@H](CO)[C@H](O)CO)CCN([C@H](CO)[C@H](O)CO)CC2)cc1.
What is the InChIKey of 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate?
The InChIKey is YIZBXKZLELRVOJ-XRXFAXGQSA-M. The full InChI is InChI=1S/C22H37N3O8/c26-12-18(20(30)14-28)24-7-5-23(11-16-1-3-17(4-2-16)22(32)33)6-8-25(10-9-24)19(13-27)21(31)15-29/h1-4,18-21,26-31H,5-15H2,(H,32,33)/p-1/t18-,19-,20-,21-/m1/s1.
What are the key properties of 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate?
4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate has a molecular weight of 470.54 g/mol, XLogP of -4.10, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate is sourced from PubChem (CID 171758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).