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

C27H36N2O8 — CID 6433545

IUPACbis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium
SMILESC/C=C/CC(C[NH2+]CC[NH+]1CCCCC1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C23H32N2.2C2H2O4/c1-2-3-10-21(19-24-15-18-25-16-7-4-8-17-25)23-14-9-12-20-11-5-6-13-22(20)23;2*3-1(4)2(5)6/h2-3,5-6,9,11-14,21,24H,4,7-8,10,15-19H2,1H3;2*(H,3,4)(H,5,6)/b3-2+;;
InChIKeyBGDVNEKYMWDDPK-WTVBWJGASA-N
MW516.59 g/mol
LogP-1.84
Rot. Bonds8

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

bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium (PubChem CID 6433545) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium
PubChem CID6433545
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Namebis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium
SMILESC/C=C/CC(C[NH2+]CC[NH+]1CCCCC1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C23H32N2.2C2H2O4/c1-2-3-10-21(19-24-15-18-25-16-7-4-8-17-25)23-14-9-12-20-11-5-6-13-22(20)23;2*3-1(4)2(5)6/h2-3,5-6,9,11-14,21,24H,4,7-8,10,15-19H2,1H3;2*(H,3,4)(H,5,6)/b3-2+;;
InChIKeyBGDVNEKYMWDDPK-WTVBWJGASA-N
XLogP-1.84
TPSA175.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 5-1.84
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

oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
Piperidine, 4-(1-naphthalenyl)-, 2,2,2-trifluoroacetate (1:1)
CID 57404445
N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
CID 23724189
2-Furanpropylamine, tetrahydro-beta-(1-naphthyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25165
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthyl)-, bioxalate
CID 25167
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25169
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
2-Furanpropylamine, tetrahydro-N-(2-diethylaminoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25343
2-Furanpropylamine, tetrahydro-beta-(1-naphthylmethyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25347
Piperazine, 1-(3-(2-benzylinden-3-yl)propyl)-4-methyl-, oxalate (1:2)
CID 203660

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium (CID 6433545) is bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium is C/C=C/CC(C[NH2+]CC[NH+]1CCCCC1)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-piperidin-1-ium-1-ylethyl)azanium?
The InChIKey is BGDVNEKYMWDDPK-WTVBWJGASA-N. The full InChI is InChI=1S/C23H32N2.2C2H2O4/c1-2-3-10-21(19-24-15-18-25-16-7-4-8-17-25)23-14-9-12-20-11-5-6-13-22(20)23;2*3-1(4)2(5)6/h2-3,5-6,9,11-14,21,24H,4,7-8,10,15-19H2,1H3;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-piperidin-1-ium-1-ylethyl)azanium?
bis(2-hydroxy-2-oxoacetate);[(E)-2-naphthalen-1-ylhex-4-enyl]-(2-piperidin-1-ium-1-ylethyl)azanium has a molecular weight of 516.59 g/mol, XLogP of -1.84, 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-piperidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 6433545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).