(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium

C8H14N3O3+ — CID 6332686

IUPAC(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium
SMILESCC1(C)OC2COC(CN=[N+]=N)C2O1
InChIInChI=1S/C8H14N3O3/c1-8(2)13-6-4-12-5(3-10-11-9)7(6)14-8/h5-7,9H,3-4H2,1-2H3/q+1
InChIKeyISRSZIPCLNBXLJ-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.46
Rot. Bonds2

About (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium

(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium (PubChem CID 6332686) has the molecular formula C8H14N3O3+ and a molecular weight of 200.22 g/mol. Its IUPAC name is (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium.

Molecular Properties

Compound Name(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium
PubChem CID6332686
Molecular FormulaC8H14N3O3+
Molecular Weight200.22 g/mol
Exact Mass200.10
IUPAC Name(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium
SMILESCC1(C)OC2COC(CN=[N+]=N)C2O1
InChIInChI=1S/C8H14N3O3/c1-8(2)13-6-4-12-5(3-10-11-9)7(6)14-8/h5-7,9H,3-4H2,1-2H3/q+1
InChIKeyISRSZIPCLNBXLJ-UHFFFAOYSA-N
XLogP0.46
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-4-(2-methylpropyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 90830848
[(6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol;ethane;ethanol;methane
CID 143329175
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 2755079
(1R,2S,6S,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 124768010
(1R)-1-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethanol
CID 12039524
(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 126487744
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
4-[(4-chloro-2-methylphenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 155706303
2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 59119744

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium?
The IUPAC name of (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium (CID 6332686) is (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium.
What is the SMILES notation for (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium?
The canonical SMILES for (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium is CC1(C)OC2COC(CN=[N+]=N)C2O1.
What is the InChIKey of (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium?
The InChIKey is ISRSZIPCLNBXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O3/c1-8(2)13-6-4-12-5(3-10-11-9)7(6)14-8/h5-7,9H,3-4H2,1-2H3/q+1.
What are the key properties of (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium?
(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium has a molecular weight of 200.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium is sourced from PubChem (CID 6332686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).