diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)

C23H40N2O9P2 — CID 25189

IUPACdiethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)
SMILESCC[NH+](CC)CC[NH2+]CC(CC1CCCO1)c1cccc2ccccc12.O=P([O-])(O)O.O=P([O-])(O)O
InChIInChI=1S/C23H34N2O.2H3O4P/c1-3-25(4-2)15-14-24-18-20(17-21-11-8-16-26-21)23-13-7-10-19-9-5-6-12-22(19)23;2*1-5(2,3)4/h5-7,9-10,12-13,20-21,24H,3-4,8,11,14-18H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyRGYLNDGKFQMSTO-UHFFFAOYSA-N
MW550.53 g/mol
LogP-1.14
Rot. Bonds10

About diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)

diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate) (PubChem CID 25189) has the molecular formula C23H40N2O9P2 and a molecular weight of 550.53 g/mol. Its IUPAC name is diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate).

Molecular Properties

Compound Namediethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)
PubChem CID25189
Molecular FormulaC23H40N2O9P2
Molecular Weight550.53 g/mol
Exact Mass550.22
IUPAC Namediethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)
SMILESCC[NH+](CC)CC[NH2+]CC(CC1CCCO1)c1cccc2ccccc12.O=P([O-])(O)O.O=P([O-])(O)O
InChIInChI=1S/C23H34N2O.2H3O4P/c1-3-25(4-2)15-14-24-18-20(17-21-11-8-16-26-21)23-13-7-10-19-9-5-6-12-22(19)23;2*1-5(2,3)4/h5-7,9-10,12-13,20-21,24H,3-4,8,11,14-18H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyRGYLNDGKFQMSTO-UHFFFAOYSA-N
XLogP-1.14
TPSA191.46 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)?
The IUPAC name of diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate) (CID 25189) is diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate).
What is the SMILES notation for diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)?
The canonical SMILES for diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate) is CC[NH+](CC)CC[NH2+]CC(CC1CCCO1)c1cccc2ccccc12.O=P([O-])(O)O.O=P([O-])(O)O.
What is the InChIKey of diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)?
The InChIKey is RGYLNDGKFQMSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O.2H3O4P/c1-3-25(4-2)15-14-24-18-20(17-21-11-8-16-26-21)23-13-7-10-19-9-5-6-12-22(19)23;2*1-5(2,3)4/h5-7,9-10,12-13,20-21,24H,3-4,8,11,14-18H2,1-2H3;2*(H3,1,2,3,4).
What are the key properties of diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate)?
diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate) has a molecular weight of 550.53 g/mol, XLogP of -1.14, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(dihydrogen phosphate) is sourced from PubChem (CID 25189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).