(3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one

C9H18N5O+ — CID 139201804

IUPAC(3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one
SMILESCNC1=[N+](C)[C@H]2[C@H](N(C)C(=O)N2C)N1C
InChIInChI=1S/C9H17N5O/c1-10-8-11(2)6-7(12(8)3)14(5)9(15)13(6)4/h6-7H,1-5H3/p+1/t6-,7+
InChIKeyUPSDMPVVVAFZTE-KNVOCYPGSA-O
MW212.28 g/mol
LogP-1.20
Rot. Bonds

About (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one

(3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one (PubChem CID 139201804) has the molecular formula C9H18N5O+ and a molecular weight of 212.28 g/mol. Its IUPAC name is (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one.

Molecular Properties

Compound Name(3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one
PubChem CID139201804
Molecular FormulaC9H18N5O+
Molecular Weight212.28 g/mol
Exact Mass212.15
IUPAC Name(3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one
SMILESCNC1=[N+](C)[C@H]2[C@H](N(C)C(=O)N2C)N1C
InChIInChI=1S/C9H17N5O/c1-10-8-11(2)6-7(12(8)3)14(5)9(15)13(6)4/h6-7H,1-5H3/p+1/t6-,7+
InChIKeyUPSDMPVVVAFZTE-KNVOCYPGSA-O
XLogP-1.20
TPSA41.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-2-(ethylamino)-7,8-dihydroimidazo[1,2-a][1,3,5]triazin-4(6H)-one
CID 767485
1-(4,5-dihydro-1H-imidazol-2-yl)imidazolidin-2-one hydrochloride
CID 137701484
2-Dimethylamino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4(8H)-one
CID 602405
2-Imino-5-oxooctahydroimidazo[4,5-d]-imidazol-1-ium iodide
CID 137530171
2-(dimethylamino)-N-(5-oxohexahydroimidazo[4,5-d]-imidazol-2(1h)-ylidene)ethanaminium iodide
CID 137530196
2-(dimethylamino)-N-(4-methyl-5-oxohexahydroimidazo[4,5-d]imidazol-2(1h)-ylidene)ethanaminium iodide
CID 137530207
1,3,4,6-Tetramethyl-5-oxo-octahydroimidazo[4,5-d]imidazolin-2-ylium chloride
CID 145829175
1-Ethyl-4-methyl-5-selenoxohexahydroimidazo[4,5-d]imidazol-2(1h)-one
CID 175679333
4-Methyl-1-propyl-5-selenoxohexahydroimidazo[4,5-d]imidazol-2(1h)-one
CID 175679335
1-(4,5-dihydro-1H-imidazol-2-yl)imidazolidin-2-one
CID 21828373
2-[2-(Dimethylamino)ethylimino]-4,6-dimethyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazol-5-one
CID 137530233
CID 155814292
CID 155814292

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one?
The IUPAC name of (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one (CID 139201804) is (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one.
What is the SMILES notation for (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one?
The canonical SMILES for (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one is CNC1=[N+](C)[C@H]2[C@H](N(C)C(=O)N2C)N1C.
What is the InChIKey of (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one?
The InChIKey is UPSDMPVVVAFZTE-KNVOCYPGSA-O. The full InChI is InChI=1S/C9H17N5O/c1-10-8-11(2)6-7(12(8)3)14(5)9(15)13(6)4/h6-7H,1-5H3/p+1/t6-,7+.
What are the key properties of (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one?
(3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one has a molecular weight of 212.28 g/mol, XLogP of -1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1,3,4,6-tetramethyl-2-(methylamino)-3a,6a-dihydroimidazo[4,5-d]imidazol-3-ium-5-one is sourced from PubChem (CID 139201804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).