diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)

C26H36N2O8 — CID 6433541

IUPACdiethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
SMILESC/C=C/CC(C[NH2+]CC[NH+](CC)CC)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C22H32N2.2C2H2O4/c1-4-7-11-20(18-23-16-17-24(5-2)6-3)22-15-10-13-19-12-8-9-14-21(19)22;2*3-1(4)2(5)6/h4,7-10,12-15,20,23H,5-6,11,16-18H2,1-3H3;2*(H,3,4)(H,5,6)/b7-4+;;
InChIKeyFHEHNUJHHPGWGU-RDRKJGRWSA-N
MW504.58 g/mol
LogP-1.98
Rot. Bonds10

About diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)

diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) (PubChem CID 6433541) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

Compound Namediethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
PubChem CID6433541
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Namediethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
SMILESC/C=C/CC(C[NH2+]CC[NH+](CC)CC)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C22H32N2.2C2H2O4/c1-4-7-11-20(18-23-16-17-24(5-2)6-3)22-15-10-13-19-12-8-9-14-21(19)22;2*3-1(4)2(5)6/h4,7-10,12-15,20,23H,5-6,11,16-18H2,1-3H3;2*(H,3,4)(H,5,6)/b7-4+;;
InChIKeyFHEHNUJHHPGWGU-RDRKJGRWSA-N
XLogP-1.98
TPSA175.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
The IUPAC name of diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) (CID 6433541) is diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate).
What is the SMILES notation for diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
The canonical SMILES for diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) is C/C=C/CC(C[NH2+]CC[NH+](CC)CC)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O.
What is the InChIKey of diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
The InChIKey is FHEHNUJHHPGWGU-RDRKJGRWSA-N. The full InChI is InChI=1S/C22H32N2.2C2H2O4/c1-4-7-11-20(18-23-16-17-24(5-2)6-3)22-15-10-13-19-12-8-9-14-21(19)22;2*3-1(4)2(5)6/h4,7-10,12-15,20,23H,5-6,11,16-18H2,1-3H3;2*(H,3,4)(H,5,6)/b7-4+;;.
What are the key properties of diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 504.58 g/mol, XLogP of -1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[(E)-2-naphthalen-1-ylhex-4-enyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 6433541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).