3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate

C42H46N2O10P2 — CID 158079735

IUPAC3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate
SMILESNCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.O=C1c2ccccc2C(=O)N1CCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24NO6P.C17H22NO4P/c27-24-22-14-7-8-15-23(22)25(28)26(24)16-9-17-30-33(29,31-18-20-10-3-1-4-11-20)32-19-21-12-5-2-6-13-21;18-12-7-13-20-23(19,21-14-16-8-3-1-4-9-16)22-15-17-10-5-2-6-11-17/h1-8,10-15H,9,16-19H2;1-6,8-11H,7,12-15,18H2
InChIKeyFMUOUHCKPOUPMO-UHFFFAOYSA-N
MW800.78 g/mol
LogP9.12
Rot. Bonds21

About 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate

3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate (PubChem CID 158079735) has the molecular formula C42H46N2O10P2 and a molecular weight of 800.78 g/mol. Its IUPAC name is 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate.

Molecular Properties

Compound Name3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate
PubChem CID158079735
Molecular FormulaC42H46N2O10P2
Molecular Weight800.78 g/mol
Exact Mass800.26
IUPAC Name3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate
SMILESNCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.O=C1c2ccccc2C(=O)N1CCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24NO6P.C17H22NO4P/c27-24-22-14-7-8-15-23(22)25(28)26(24)16-9-17-30-33(29,31-18-20-10-3-1-4-11-20)32-19-21-12-5-2-6-13-21;18-12-7-13-20-23(19,21-14-16-8-3-1-4-9-16)22-15-17-10-5-2-6-11-17/h1-8,10-15H,9,16-19H2;1-6,8-11H,7,12-15,18H2
InChIKeyFMUOUHCKPOUPMO-UHFFFAOYSA-N
XLogP9.12
TPSA152.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.78
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
CID 159834846
methane;3-[(2-methylpropan-2-yl)oxy]propan-1-amine;2-[3-[(2-methylpropan-2-yl)oxy]propyl]isoindole-1,3-dione
CID 158181358
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione
CID 165099348
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione
CID 159194160
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate?
The IUPAC name of 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate (CID 158079735) is 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate.
What is the SMILES notation for 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate?
The canonical SMILES for 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate is NCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.O=C1c2ccccc2C(=O)N1CCCOP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate?
The InChIKey is FMUOUHCKPOUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO6P.C17H22NO4P/c27-24-22-14-7-8-15-23(22)25(28)26(24)16-9-17-30-33(29,31-18-20-10-3-1-4-11-20)32-19-21-12-5-2-6-13-21;18-12-7-13-20-23(19,21-14-16-8-3-1-4-9-16)22-15-17-10-5-2-6-11-17/h1-8,10-15H,9,16-19H2;1-6,8-11H,7,12-15,18H2.
What are the key properties of 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate?
3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate has a molecular weight of 800.78 g/mol, XLogP of 9.12, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate is sourced from PubChem (CID 158079735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).