3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione

C12H23N4O6+ — CID 123248003

IUPAC3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione
SMILESCOCN1C(=O)N(COC)C2C1NC(=O)[N+]2(COC)COC
InChIInChI=1S/C12H22N4O6/c1-19-5-14-9-10(15(6-20-2)12(14)18)16(7-21-3,8-22-4)11(17)13-9/h9-10H,5-8H2,1-4H3/p+1
InChIKeyMHRJQJIOZMDEER-UHFFFAOYSA-O
MW319.34 g/mol
LogP-0.67
Rot. Bonds8

About 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione

3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione (PubChem CID 123248003) has the molecular formula C12H23N4O6+ and a molecular weight of 319.34 g/mol. Its IUPAC name is 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione.

Molecular Properties

Compound Name3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione
PubChem CID123248003
Molecular FormulaC12H23N4O6+
Molecular Weight319.34 g/mol
Exact Mass319.16
IUPAC Name3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione
SMILESCOCN1C(=O)N(COC)C2C1NC(=O)[N+]2(COC)COC
InChIInChI=1S/C12H22N4O6/c1-19-5-14-9-10(15(6-20-2)12(14)18)16(7-21-3,8-22-4)11(17)13-9/h9-10H,5-8H2,1-4H3/p+1
InChIKeyMHRJQJIOZMDEER-UHFFFAOYSA-O
XLogP-0.67
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one
CID 139341175
3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione
CID 91023941
1,3,5,7-tetrakis(methoxymethyl)-4-methyl-8-propyl-1,3,5,7-tetrazocane-2,6-dione
CID 18458014
1,3-bis(methoxymethyl)imidazolidin-2-one
CID 161294962
1-[[4,5-dihydroxy-1-(3-methoxypropyl)-2-oxoimidazolidin-1-ium-1-yl]methyl]-4,5-dihydroxy-1-(3-methoxypropyl)imidazolidin-1-ium-2-one
CID 57305917
4,6-bis(hydroxymethyl)-1,3-bis(prop-2-enyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;4,6-bis(methoxymethyl)-1,3-bis(prop-2-enyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3-bis(prop-2-enyl)-3a,4,6,6a-tetrahydropyrrolo[2,3-d]imidazole-2,5-dione
CID 161378121
1-acetyl-4,5-dimethoxy-3-(methoxymethyl)imidazolidin-2-one
CID 20823505
1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 59141679
4,5-difluoro-1,3-bis(2-methoxyethyl)imidazolidin-2-one
CID 139925724
5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal
CID 146388299
2-hydroxy-1-(methoxymethyl)-4-methyl-2H-pyrrol-5-one
CID 90374988
1,3-diethyl-4,5-dimethoxyimidazolidin-2-one
CID 143815400

Frequently Asked Questions

What is the IUPAC name of 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione?
The IUPAC name of 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione (CID 123248003) is 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione.
What is the SMILES notation for 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione?
The canonical SMILES for 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione is COCN1C(=O)N(COC)C2C1NC(=O)[N+]2(COC)COC.
What is the InChIKey of 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione?
The InChIKey is MHRJQJIOZMDEER-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N4O6/c1-19-5-14-9-10(15(6-20-2)12(14)18)16(7-21-3,8-22-4)11(17)13-9/h9-10H,5-8H2,1-4H3/p+1.
What are the key properties of 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione?
3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione has a molecular weight of 319.34 g/mol, XLogP of -0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione is sourced from PubChem (CID 123248003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).