[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide

C16H30I2N2O4 — CID 3071592

IUPAC[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]([N+](C)(C)C)C=C[C@H]1[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C16H30N2O4.2HI/c1-11(19)21-15-13(17(3,4)5)9-10-14(18(6,7)8)16(15)22-12(2)20;;/h9-10,13-16H,1-8H3;2*1H/q+2;;/p-2/t13-,14+,15-,16-;;/m1../s1
InChIKeyCSTGETGXIYKDEQ-QCDIAWODSA-L
MW568.23 g/mol
LogP-5.42
Rot. Bonds4

About [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide

[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide (PubChem CID 3071592) has the molecular formula C16H30I2N2O4 and a molecular weight of 568.23 g/mol. Its IUPAC name is [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide
PubChem CID3071592
Molecular FormulaC16H30I2N2O4
Molecular Weight568.23 g/mol
Exact Mass568.03
IUPAC Name[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]([N+](C)(C)C)C=C[C@H]1[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C16H30N2O4.2HI/c1-11(19)21-15-13(17(3,4)5)9-10-14(18(6,7)8)16(15)22-12(2)20;;/h9-10,13-16H,1-8H3;2*1H/q+2;;/p-2/t13-,14+,15-,16-;;/m1../s1
InChIKeyCSTGETGXIYKDEQ-QCDIAWODSA-L
XLogP-5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.23
LogP ≤ 5-5.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide?
The IUPAC name of [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide (CID 3071592) is [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide.
What is the SMILES notation for [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide?
The canonical SMILES for [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]([N+](C)(C)C)C=C[C@H]1[N+](C)(C)C.[I-].[I-].
What is the InChIKey of [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide?
The InChIKey is CSTGETGXIYKDEQ-QCDIAWODSA-L. The full InChI is InChI=1S/C16H30N2O4.2HI/c1-11(19)21-15-13(17(3,4)5)9-10-14(18(6,7)8)16(15)22-12(2)20;;/h9-10,13-16H,1-8H3;2*1H/q+2;;/p-2/t13-,14+,15-,16-;;/m1../s1.
What are the key properties of [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide?
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide has a molecular weight of 568.23 g/mol, XLogP of -5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium diiodide is sourced from PubChem (CID 3071592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).