diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)

C25H34N2O8 — CID 25171

IUPACdiethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
SMILESC=CCC(C[NH2+]CC[NH+](CC)CC)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C21H30N2.2C2H2O4/c1-4-10-19(17-22-15-16-23(5-2)6-3)21-14-9-12-18-11-7-8-13-20(18)21;2*3-1(4)2(5)6/h4,7-9,11-14,19,22H,1,5-6,10,15-17H2,2-3H3;2*(H,3,4)(H,5,6)
InChIKeyFAIQZBKFNBMKKD-UHFFFAOYSA-N
MW490.55 g/mol
LogP-2.37
Rot. Bonds10

About diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)

diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate) (PubChem CID 25171) has the molecular formula C25H34N2O8 and a molecular weight of 490.55 g/mol. Its IUPAC name is diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

Compound Namediethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
PubChem CID25171
Molecular FormulaC25H34N2O8
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Namediethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
SMILESC=CCC(C[NH2+]CC[NH+](CC)CC)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C21H30N2.2C2H2O4/c1-4-10-19(17-22-15-16-23(5-2)6-3)21-14-9-12-18-11-7-8-13-20(18)21;2*3-1(4)2(5)6/h4,7-9,11-14,19,22H,1,5-6,10,15-17H2,2-3H3;2*(H,3,4)(H,5,6)
InChIKeyFAIQZBKFNBMKKD-UHFFFAOYSA-N
XLogP-2.37
TPSA175.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 5-2.37
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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Related Compounds

N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
CID 23724189
2-Furanpropylamine, tetrahydro-beta-(1-naphthyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25165
1-Naphthaleneethylamine, beta-(2-propenyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 25173
1-Naphthaleneethylamine, N-(2-piperidinoethyl)-beta-(2-propenyl)-, bioxalate
CID 25175
2-Furanpropylamine, tetrahydro-N-(2-diethylaminoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25343
5H-Dibenzo(a,d)cycloheptene, 10,11-dihydro-5-(1-methyl-3-pyrrolidinylmethyl)-, oxalate
CID 50996
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-diethylaminoethyl)-, bioxalate
CID 6433541
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 6433543
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-piperidinoethyl)-, bioxalate
CID 6433545
N-[2-(azepan-1-yl)ethyl]-2-cyclohexyl-2-phenylethanamine;oxalic acid
CID 379296
Anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate
CID 139089922
2-Hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 45133764

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
The IUPAC name of diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate) (CID 25171) is diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate).
What is the SMILES notation for diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
The canonical SMILES for diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate) is C=CCC(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-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
The InChIKey is FAIQZBKFNBMKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2.2C2H2O4/c1-4-10-19(17-22-15-16-23(5-2)6-3)21-14-9-12-18-11-7-8-13-20(18)21;2*3-1(4)2(5)6/h4,7-9,11-14,19,22H,1,5-6,10,15-17H2,2-3H3;2*(H,3,4)(H,5,6).
What are the key properties of diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?
diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 490.55 g/mol, XLogP of -2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2-naphthalen-1-ylpent-4-enylazaniumyl)ethyl]azanium;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 25171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).