(Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)

C36H54N2O6 — CID 6434158

IUPAC(Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)
SMILESC[NH+](C)CCOC1(c2ccccc2)CCCCC1.C[NH+](C)CCOC1(c2ccccc2)CCCCC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C16H25NO.C4H4O4/c2*1-17(2)13-14-18-16(11-7-4-8-12-16)15-9-5-3-6-10-15;5-3(6)1-2-4(7)8/h2*3,5-6,9-10H,4,7-8,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyNRWHKTKFPRCBJZ-KSBRXOFISA-N
MW610.84 g/mol
LogP1.06
Rot. Bonds12

About (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)

(Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium) (PubChem CID 6434158) has the molecular formula C36H54N2O6 and a molecular weight of 610.84 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)
PubChem CID6434158
Molecular FormulaC36H54N2O6
Molecular Weight610.84 g/mol
Exact Mass610.40
IUPAC Name(Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)
SMILESC[NH+](C)CCOC1(c2ccccc2)CCCCC1.C[NH+](C)CCOC1(c2ccccc2)CCCCC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C16H25NO.C4H4O4/c2*1-17(2)13-14-18-16(11-7-4-8-12-16)15-9-5-3-6-10-15;5-3(6)1-2-4(7)8/h2*3,5-6,9-10H,4,7-8,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyNRWHKTKFPRCBJZ-KSBRXOFISA-N
XLogP1.06
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.84
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)?
The IUPAC name of (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium) (CID 6434158) is (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium).
What is the SMILES notation for (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)?
The canonical SMILES for (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium) is C[NH+](C)CCOC1(c2ccccc2)CCCCC1.C[NH+](C)CCOC1(c2ccccc2)CCCCC1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)?
The InChIKey is NRWHKTKFPRCBJZ-KSBRXOFISA-N. The full InChI is InChI=1S/2C16H25NO.C4H4O4/c2*1-17(2)13-14-18-16(11-7-4-8-12-16)15-9-5-3-6-10-15;5-3(6)1-2-4(7)8/h2*3,5-6,9-10H,4,7-8,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium)?
(Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium) has a molecular weight of 610.84 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;bis(dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium) is sourced from PubChem (CID 6434158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).