5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C18H34N2O5+2 — CID 7203703

IUPAC5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3[C@@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C18H32N2O5/c1-3-5-17-8-19-10-18(6-4-2,16(17)25)11-20(9-17)15(19)14(24)13(23)12(22)7-21/h12-15,21-24H,3-11H2,1-2H3/p+2/t12-,13-,14+,15?,17?,18?/m1/s1
InChIKeyDIUVTWMGTCXFNH-YIBCYSADSA-P
MW358.48 g/mol
LogP-3.66
Rot. Bonds8

About 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7203703) has the molecular formula C18H34N2O5+2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7203703
Molecular FormulaC18H34N2O5+2
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Name5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3[C@@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C18H32N2O5/c1-3-5-17-8-19-10-18(6-4-2,16(17)25)11-20(9-17)15(19)14(24)13(23)12(22)7-21/h12-15,21-24H,3-11H2,1-2H3/p+2/t12-,13-,14+,15?,17?,18?/m1/s1
InChIKeyDIUVTWMGTCXFNH-YIBCYSADSA-P
XLogP-3.66
TPSA106.87 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 5-3.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one with MolForge

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Related Compounds

2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7081537
5-methyl-7-propyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 3569153
5,7-diethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 6985564
5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7081608
5-ethyl-7-methyl-2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7357825
2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7079433
(1S,2R,3R)-1-(5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 7083457
5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 906760
5,7-diethyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3739645
5-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124724103
5-ethyl-7-methyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7357822
5,7-dimethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 6555742

Frequently Asked Questions

What is the IUPAC name of 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7203703) is 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3[C@@H](O)[C@H](O)[C@H](O)CO)C2=O.
What is the InChIKey of 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is DIUVTWMGTCXFNH-YIBCYSADSA-P. The full InChI is InChI=1S/C18H32N2O5/c1-3-5-17-8-19-10-18(6-4-2,16(17)25)11-20(9-17)15(19)14(24)13(23)12(22)7-21/h12-15,21-24H,3-11H2,1-2H3/p+2/t12-,13-,14+,15?,17?,18?/m1/s1.
What are the key properties of 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 358.48 g/mol, XLogP of -3.66, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7203703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).