2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate

C20H45NO8P2 — CID 88578447

IUPAC2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCCNCCOP(=O)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C20H45NO8P2/c1-17(2,3)26-30(22,27-18(4,5)6)24-15-13-21-14-16-25-31(23,28-19(7,8)9)29-20(10,11)12/h21H,13-16H2,1-12H3
InChIKeyMIKUUQLLQQKSMK-UHFFFAOYSA-N
MW489.53 g/mol
LogP6.09
Rot. Bonds12

About 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate

2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate (PubChem CID 88578447) has the molecular formula C20H45NO8P2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate.

Molecular Properties

Compound Name2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate
PubChem CID88578447
Molecular FormulaC20H45NO8P2
Molecular Weight489.53 g/mol
Exact Mass489.26
IUPAC Name2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCCNCCOP(=O)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C20H45NO8P2/c1-17(2,3)26-30(22,27-18(4,5)6)24-15-13-21-14-16-25-31(23,28-19(7,8)9)29-20(10,11)12/h21H,13-16H2,1-12H3
InChIKeyMIKUUQLLQQKSMK-UHFFFAOYSA-N
XLogP6.09
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate?
The IUPAC name of 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate (CID 88578447) is 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate.
What is the SMILES notation for 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate?
The canonical SMILES for 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OCCNCCOP(=O)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate?
The InChIKey is MIKUUQLLQQKSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45NO8P2/c1-17(2,3)26-30(22,27-18(4,5)6)24-15-13-21-14-16-25-31(23,28-19(7,8)9)29-20(10,11)12/h21H,13-16H2,1-12H3.
What are the key properties of 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate?
2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate has a molecular weight of 489.53 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate is sourced from PubChem (CID 88578447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).