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

C16H30N2O4+2 — CID 3071593

IUPAC[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
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
InChIInChI=1S/C16H30N2O4/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/q+2/t13-,14+,15-,16-/m1/s1
InChIKeyUJKRZTYIIYIZMN-QKPAOTATSA-N
MW314.43 g/mol
LogP0.57
Rot. Bonds4

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

[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium (PubChem CID 3071593) has the molecular formula C16H30N2O4+2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium.

Molecular Properties

Compound Name[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
PubChem CID3071593
Molecular FormulaC16H30N2O4+2
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
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
InChIInChI=1S/C16H30N2O4/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/q+2/t13-,14+,15-,16-/m1/s1
InChIKeyUJKRZTYIIYIZMN-QKPAOTATSA-N
XLogP0.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1,4-diaminium, 5,6-bis(acetyloxy)-N,N,N,N',N',N'-hexamethyl-, diiodide, (1-alpha,2-beta,3-alpha,6-beta)-
CID 3071590
1,4-Cyclohexanediaminium, 2,3-bis(acetyloxy)-N,N,N,N',N',N'-hexamethyl-, diiodide, (1-alpha,2-beta,3-alpha,6-alpha)-
CID 3071592
[(1R,6S)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
CID 3071591
[(6R,7S,8S,8aR)-7,8-diacetyloxy-3,5,6,7,8,8a-hexahydroindolizin-6-yl] acetate
CID 164033119
[2-(Diethylamino)cyclohex-3-en-1-yl] acetate
CID 10560450
[(1R,2S,5S,6R)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
CID 10967900
[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
CID 10967901
[(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate
CID 12732254
[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 14430947
[(1S,2R,4S,5R)-3,4-diacetyloxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 101713231
[(1R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-3-en-1-yl] acetate
CID 102294089

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium?
The IUPAC name of [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium (CID 3071593) is [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium.
What is the SMILES notation for [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium?
The canonical SMILES for [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium 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.
What is the InChIKey of [(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium?
The InChIKey is UJKRZTYIIYIZMN-QKPAOTATSA-N. The full InChI is InChI=1S/C16H30N2O4/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/q+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?
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium has a molecular weight of 314.43 g/mol, XLogP of 0.57, 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 is sourced from PubChem (CID 3071593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).