bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate

C90H172N2O14S — CID 175822559

IUPACbis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C[N+](C)(CCO)CC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O.CCCCCCCC/C=C\CCCCCCCCC(C[N+](C)(CCO)CC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C45H85NO5.H2O4S/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44(48)49)40-46(3,38-39-47)41-43(45(50)51)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h2*18-21,42-43,47H,4-17,22-41H2,1-3H3,(H-,48,49,50,51);(H2,1,2,3,4)/b2*20-18-,21-19-;
InChIKeyQNLDXZIPFQDGLG-INCHLEDESA-N
MW1538.43 g/mol
LogP24.03
Rot. Bonds80

About bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate

bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate (PubChem CID 175822559) has the molecular formula C90H172N2O14S and a molecular weight of 1538.43 g/mol. Its IUPAC name is bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate.

Molecular Properties

Compound Namebis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate
PubChem CID175822559
Molecular FormulaC90H172N2O14S
Molecular Weight1538.43 g/mol
Exact Mass1537.25
IUPAC Namebis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C[N+](C)(CCO)CC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O.CCCCCCCC/C=C\CCCCCCCCC(C[N+](C)(CCO)CC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C45H85NO5.H2O4S/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44(48)49)40-46(3,38-39-47)41-43(45(50)51)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h2*18-21,42-43,47H,4-17,22-41H2,1-3H3,(H-,48,49,50,51);(H2,1,2,3,4)/b2*20-18-,21-19-;
InChIKeyQNLDXZIPFQDGLG-INCHLEDESA-N
XLogP24.03
TPSA269.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds80
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.43
LogP ≤ 524.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-ethylhexanoic acid;octadec-9-en-1-ol
CID 173316349
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
potassium (E)-3-carboxytricos-12-enoate
CID 101278039
potassium (E)-3-carboxytricos-11-enoate
CID 101278038
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005

Frequently Asked Questions

What is the IUPAC name of bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate?
The IUPAC name of bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate (CID 175822559) is bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate.
What is the SMILES notation for bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate?
The canonical SMILES for bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate is CCCCCCCC/C=C\CCCCCCCCC(C[N+](C)(CCO)CC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O.CCCCCCCC/C=C\CCCCCCCCC(C[N+](C)(CCO)CC(CCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O.O=S(=O)([O-])[O-].
What is the InChIKey of bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate?
The InChIKey is QNLDXZIPFQDGLG-INCHLEDESA-N. The full InChI is InChI=1S/2C45H85NO5.H2O4S/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44(48)49)40-46(3,38-39-47)41-43(45(50)51)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h2*18-21,42-43,47H,4-17,22-41H2,1-3H3,(H-,48,49,50,51);(H2,1,2,3,4)/b2*20-18-,21-19-;.
What are the key properties of bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate?
bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate has a molecular weight of 1538.43 g/mol, XLogP of 24.03, 80 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[(Z)-2-carboxyicos-11-enyl]-(2-hydroxyethyl)-methylazanium);sulfate is sourced from PubChem (CID 175822559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).