bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium

C26H34N2O8 — CID 6433543

IUPACbis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium
SMILESC/C=C/CC(C[NH2+]CCC1CCC[NH2+]1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C22H30N2.2C2H2O4/c1-2-3-8-19(17-23-16-14-20-11-7-15-24-20)22-13-6-10-18-9-4-5-12-21(18)22;2*3-1(4)2(5)6/h2-6,9-10,12-13,19-20,23-24H,7-8,11,14-17H2,1H3;2*(H,3,4)(H,5,6)/b3-2+;;
InChIKeyJGHUASSFILXUFA-WTVBWJGASA-N
MW502.56 g/mol
LogP-1.79
Rot. Bonds8

About bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium

bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium (PubChem CID 6433543) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium
PubChem CID6433543
Molecular FormulaC26H34N2O8
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Namebis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium
SMILESC/C=C/CC(C[NH2+]CCC1CCC[NH2+]1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C22H30N2.2C2H2O4/c1-2-3-8-19(17-23-16-14-20-11-7-15-24-20)22-13-6-10-18-9-4-5-12-21(18)22;2*3-1(4)2(5)6/h2-6,9-10,12-13,19-20,23-24H,7-8,11,14-17H2,1H3;2*(H,3,4)(H,5,6)/b3-2+;;
InChIKeyJGHUASSFILXUFA-WTVBWJGASA-N
XLogP-1.79
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 5-1.79
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

(2-Methoxy-1-methyl-ethyl)-naphthalen-1-ylmethyl-amine oxalate
CID 16192668
N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
CID 23724189
1-Naphthaleneethylamine, N-(2-diethylaminoethyl)-beta-(2-propenyl)-, bioxalate
CID 25171
1-Naphthaleneethylamine, beta-(2-propenyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 25173
1-Naphthaleneethylamine, N-(2-piperidinoethyl)-beta-(2-propenyl)-, bioxalate
CID 25175
5H-Dibenzo(a,d)cycloheptene, 10,11-dihydro-5-(1-methyl-3-pyrrolidinylmethylene)-, oxalate
CID 50994
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-piperidinoethyl)-, bioxalate
CID 6433545
N-butyl-1-(4,4-diphenylbutyl)piperidin-4-amine;oxalic acid
CID 11224812
1-[3,3-dimethyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone;oxalic acid
CID 87621118
oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 87621807

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium (CID 6433543) is bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium is C/C=C/CC(C[NH2+]CCC1CCC[NH2+]1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium?
The InChIKey is JGHUASSFILXUFA-WTVBWJGASA-N. The full InChI is InChI=1S/C22H30N2.2C2H2O4/c1-2-3-8-19(17-23-16-14-20-11-7-15-24-20)22-13-6-10-18-9-4-5-12-21(18)22;2*3-1(4)2(5)6/h2-6,9-10,12-13,19-20,23-24H,7-8,11,14-17H2,1H3;2*(H,3,4)(H,5,6)/b3-2+;;.
What are the key properties of bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium?
bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium has a molecular weight of 502.56 g/mol, XLogP of -1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-pyrrolidin-1-ium-2-ylethyl)azanium is sourced from PubChem (CID 6433543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).