[3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium

C33H68ClNO9P3+ — CID 123865746

IUPAC[3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium
SMILESCC(COC(C)(C)C(C)(C)P(=O)(Cl)OC(C)COC(C)(C)C)O[P+](=O)C(C)(C)C(C)(C)OCC(C)OP(=O)(NC1CCC1)C(C)(C)C
InChIInChI=1S/C33H68ClNO9P3/c1-24(21-41-31(12,13)33(16,17)46(34,37)43-25(2)22-39-28(4,5)6)42-45(36)32(14,15)30(10,11)40-23-26(3)44-47(38,29(7,8)9)35-27-19-18-20-27/h24-27H,18-23H2,1-17H3,(H,35,38)/q+1
InChIKeyNKAAJIFWPIJZDI-UHFFFAOYSA-N
MW751.28 g/mol
LogP10.47
Rot. Bonds20

About [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium

[3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium (PubChem CID 123865746) has the molecular formula C33H68ClNO9P3+ and a molecular weight of 751.28 g/mol. Its IUPAC name is [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium.

Molecular Properties

Compound Name[3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium
PubChem CID123865746
Molecular FormulaC33H68ClNO9P3+
Molecular Weight751.28 g/mol
Exact Mass750.38
IUPAC Name[3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium
SMILESCC(COC(C)(C)C(C)(C)P(=O)(Cl)OC(C)COC(C)(C)C)O[P+](=O)C(C)(C)C(C)(C)OCC(C)OP(=O)(NC1CCC1)C(C)(C)C
InChIInChI=1S/C33H68ClNO9P3/c1-24(21-41-31(12,13)33(16,17)46(34,37)43-25(2)22-39-28(4,5)6)42-45(36)32(14,15)30(10,11)40-23-26(3)44-47(38,29(7,8)9)35-27-19-18-20-27/h24-27H,18-23H2,1-17H3,(H,35,38)/q+1
InChIKeyNKAAJIFWPIJZDI-UHFFFAOYSA-N
XLogP10.47
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium with MolForge

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Related Compounds

3-(2-dichlorophosphoryloxypropoxy)-3-methylbut-1-ene
CID 175353280
sodium;N-[1-[1-[chloro(1-methoxypropan-2-yloxy)phosphoryl]oxypropan-2-yloxy-methylphosphoryl]oxypropan-2-yloxy-methylphosphoryl]cyclobutanamine;2-[chloro(methyl)phosphoryl]oxy-1-methoxypropane;cyclobutanamine;ethane;methane;1-methoxypropan-2-yloxy-methyl-oxophosphanium;4-methyl-1,3,2-dioxaphospholan-2-ium 2-oxide;molecular chlorine;hydroxide
CID 157217893
(2S)-1-(cyclohexylamino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8741576
(1S)-1-cyclopentyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine
CID 103939598
4-(2-cyclobutylethoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 106204603
N-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]cyclopropanamine
CID 112589849
1-cyclobutyl-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105100757
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] acetate
CID 87499609
2-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxy]propan-1-ol
CID 64803991
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 2-oxopropanoate
CID 150313177
3,5,6,6-tetramethylheptan-2-ylcyclobutane
CID 123690991
N-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 62038724

Frequently Asked Questions

What is the IUPAC name of [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium?
The IUPAC name of [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium (CID 123865746) is [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium.
What is the SMILES notation for [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium?
The canonical SMILES for [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium is CC(COC(C)(C)C(C)(C)P(=O)(Cl)OC(C)COC(C)(C)C)O[P+](=O)C(C)(C)C(C)(C)OCC(C)OP(=O)(NC1CCC1)C(C)(C)C.
What is the InChIKey of [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium?
The InChIKey is NKAAJIFWPIJZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68ClNO9P3/c1-24(21-41-31(12,13)33(16,17)46(34,37)43-25(2)22-39-28(4,5)6)42-45(36)32(14,15)30(10,11)40-23-26(3)44-47(38,29(7,8)9)35-27-19-18-20-27/h24-27H,18-23H2,1-17H3,(H,35,38)/q+1.
What are the key properties of [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium?
[3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium has a molecular weight of 751.28 g/mol, XLogP of 10.47, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[tert-butyl-(cyclobutylamino)phosphoryl]oxypropoxy]-2,3-dimethylbutan-2-yl]-[1-[3-[chloro-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]phosphoryl]-2,3-dimethylbutan-2-yl]oxypropan-2-yloxy]-oxophosphanium is sourced from PubChem (CID 123865746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).