2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate

C44H87F6N14O16P4+ — CID 167630105

IUPAC2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate
SMILESCCC1OCCC1O.CN1CC[N+](C)=C1N=[N+]=[N-].CO.CO[P+](N=C1N(C)CCN1C)(OC)OC1CCOC1COP(=O)(N=C1N(C)CCN1C)OC1CCOC1COP(=O)(N=C1N(C)CCN1C)OC1CCOC1CO.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C32H61N9O13P3.C6H12O2.C5H10N5.CH4O.F6P/c1-36-12-13-37(2)30(36)33-55(43,52-24-9-18-47-27(24)21-42)50-22-28-25(10-19-48-28)53-56(44,34-31-38(3)14-15-39(31)4)51-23-29-26(11-20-49-29)54-57(45-7,46-8)35-32-40(5)16-17-41(32)6;1-2-6-5(7)3-4-8-6;1-9-3-4-10(2)5(9)7-8-6;1-2;1-7(2,3,4,5)6/h24-29,42H,9-23H2,1-8H3;5-7H,2-4H2,1H3;3-4H2,1-2H3;2H,1H3;/q+1;;+1;;-1
InChIKeyNSUITQXEMYVAKV-UHFFFAOYSA-N
MW1306.15 g/mol
LogP5.20
Rot. Bonds19

About 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate

2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate (PubChem CID 167630105) has the molecular formula C44H87F6N14O16P4+ and a molecular weight of 1306.15 g/mol. Its IUPAC name is 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate.

Molecular Properties

Compound Name2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate
PubChem CID167630105
Molecular FormulaC44H87F6N14O16P4+
Molecular Weight1306.15 g/mol
Exact Mass1305.53
IUPAC Name2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate
SMILESCCC1OCCC1O.CN1CC[N+](C)=C1N=[N+]=[N-].CO.CO[P+](N=C1N(C)CCN1C)(OC)OC1CCOC1COP(=O)(N=C1N(C)CCN1C)OC1CCOC1COP(=O)(N=C1N(C)CCN1C)OC1CCOC1CO.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C32H61N9O13P3.C6H12O2.C5H10N5.CH4O.F6P/c1-36-12-13-37(2)30(36)33-55(43,52-24-9-18-47-27(24)21-42)50-22-28-25(10-19-48-28)53-56(44,34-31-38(3)14-15-39(31)4)51-23-29-26(11-20-49-29)54-57(45-7,46-8)35-32-40(5)16-17-41(32)6;1-2-6-5(7)3-4-8-6;1-9-3-4-10(2)5(9)7-8-6;1-2;1-7(2,3,4,5)6/h24-29,42H,9-23H2,1-8H3;5-7H,2-4H2,1H3;3-4H2,1-2H3;2H,1H3;/q+1;;+1;;-1
InChIKeyNSUITQXEMYVAKV-UHFFFAOYSA-N
XLogP5.20
TPSA307.89 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.15
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate?
The IUPAC name of 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate (CID 167630105) is 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate.
What is the SMILES notation for 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate?
The canonical SMILES for 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate is CCC1OCCC1O.CN1CC[N+](C)=C1N=[N+]=[N-].CO.CO[P+](N=C1N(C)CCN1C)(OC)OC1CCOC1COP(=O)(N=C1N(C)CCN1C)OC1CCOC1COP(=O)(N=C1N(C)CCN1C)OC1CCOC1CO.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate?
The InChIKey is NSUITQXEMYVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N9O13P3.C6H12O2.C5H10N5.CH4O.F6P/c1-36-12-13-37(2)30(36)33-55(43,52-24-9-18-47-27(24)21-42)50-22-28-25(10-19-48-28)53-56(44,34-31-38(3)14-15-39(31)4)51-23-29-26(11-20-49-29)54-57(45-7,46-8)35-32-40(5)16-17-41(32)6;1-2-6-5(7)3-4-8-6;1-9-3-4-10(2)5(9)7-8-6;1-2;1-7(2,3,4,5)6/h24-29,42H,9-23H2,1-8H3;5-7H,2-4H2,1H3;3-4H2,1-2H3;2H,1H3;/q+1;;+1;;-1.
What are the key properties of 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate?
2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate has a molecular weight of 1306.15 g/mol, XLogP of 5.20, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium;[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-dimethoxyphosphanium;2-ethyloxolan-3-ol;methanol;hexafluorophosphate is sourced from PubChem (CID 167630105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).