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

C24H47N4O6+ — CID 91023941

IUPAC3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione
SMILESCCCCOCN1C(=O)[N+](COCCCC)(COCCCC)C2C1NC(=O)N2COCCCC
InChIInChI=1S/C24H46N4O6/c1-5-9-13-31-17-26-21-22(27(23(29)25-21)18-32-14-10-6-2)28(24(26)30,19-33-15-11-7-3)20-34-16-12-8-4/h21-22H,5-20H2,1-4H3/p+1
InChIKeyLTTJUHSEIHQDJS-UHFFFAOYSA-O
MW487.66 g/mol
LogP4.01
Rot. Bonds20

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

3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione (PubChem CID 91023941) has the molecular formula C24H47N4O6+ and a molecular weight of 487.66 g/mol. Its IUPAC name is 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione.

Molecular Properties

Compound Name3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione
PubChem CID91023941
Molecular FormulaC24H47N4O6+
Molecular Weight487.66 g/mol
Exact Mass487.35
IUPAC Name3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione
SMILESCCCCOCN1C(=O)[N+](COCCCC)(COCCCC)C2C1NC(=O)N2COCCCC
InChIInChI=1S/C24H46N4O6/c1-5-9-13-31-17-26-21-22(27(23(29)25-21)18-32-14-10-6-2)28(24(26)30,19-33-15-11-7-3)20-34-16-12-8-4/h21-22H,5-20H2,1-4H3/p+1
InChIKeyLTTJUHSEIHQDJS-UHFFFAOYSA-O
XLogP4.01
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one
CID 46928657
3,4-bis(butoxymethyl)-1,6-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 58468494
3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 137402364
1,3,4,6-tetrakis(butoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(ethoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(hexoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(pentoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(propoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 158563450
3-(2-butoxyethyl)-2-cyclopentyl-5-ethyl-5-methylimidazolidin-4-one
CID 83253164
3,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-ium-2,5-dione
CID 123248003
(3aS,6aS)-3,6-diethyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 698690
6-(2-butoxyethyl)-5-cyclopentyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83253351
1-(nonoxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 142290124
3-(2-butoxyethyl)-2-methylimidazolidin-4-one
CID 83254187
4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
CID 130008289
4-(2-butoxyethyl)oxetan-2-one
CID 159363053

Frequently Asked Questions

What is the IUPAC name of 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione?
The IUPAC name of 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione (CID 91023941) is 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione.
What is the SMILES notation for 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione?
The canonical SMILES for 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione is CCCCOCN1C(=O)[N+](COCCCC)(COCCCC)C2C1NC(=O)N2COCCCC.
What is the InChIKey of 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione?
The InChIKey is LTTJUHSEIHQDJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H46N4O6/c1-5-9-13-31-17-26-21-22(27(23(29)25-21)18-32-14-10-6-2)28(24(26)30,19-33-15-11-7-3)20-34-16-12-8-4/h21-22H,5-20H2,1-4H3/p+1.
What are the key properties of 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione?
3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione has a molecular weight of 487.66 g/mol, XLogP of 4.01, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione is sourced from PubChem (CID 91023941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).