2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)

C27H40N2O8 — CID 6433771

IUPAC2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
SMILESCC[NH+](CC)CC[NH2+]C1(Cc2ccccc2)CCCCC1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H32N2.2C4H4O4/c1-3-21(4-2)16-15-20-19(13-9-6-10-14-19)17-18-11-7-5-8-12-18;2*5-3(6)1-2-4(7)8/h5,7-8,11-12,20H,3-4,6,9-10,13-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyONXSPVROSGNSMO-SPIKMXEPSA-N
MW520.62 g/mol
LogP-1.83
Rot. Bonds12

About 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)

2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) (PubChem CID 6433771) has the molecular formula C27H40N2O8 and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate).

Molecular Properties

Compound Name2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
PubChem CID6433771
Molecular FormulaC27H40N2O8
Molecular Weight520.62 g/mol
Exact Mass520.28
IUPAC Name2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
SMILESCC[NH+](CC)CC[NH2+]C1(Cc2ccccc2)CCCCC1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H32N2.2C4H4O4/c1-3-21(4-2)16-15-20-19(13-9-6-10-14-19)17-18-11-7-5-8-12-18;2*5-3(6)1-2-4(7)8/h5,7-8,11-12,20H,3-4,6,9-10,13-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyONXSPVROSGNSMO-SPIKMXEPSA-N
XLogP-1.83
TPSA175.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
The IUPAC name of 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) (CID 6433771) is 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate).
What is the SMILES notation for 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
The canonical SMILES for 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) is CC[NH+](CC)CC[NH2+]C1(Cc2ccccc2)CCCCC1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
The InChIKey is ONXSPVROSGNSMO-SPIKMXEPSA-N. The full InChI is InChI=1S/C19H32N2.2C4H4O4/c1-3-21(4-2)16-15-20-19(13-9-6-10-14-19)17-18-11-7-5-8-12-18;2*5-3(6)1-2-4(7)8/h5,7-8,11-12,20H,3-4,6,9-10,13-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?
2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) has a molecular weight of 520.62 g/mol, XLogP of -1.83, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylcyclohexyl)azaniumyl]ethyl-diethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate) is sourced from PubChem (CID 6433771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).