2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid

C30H55NO5S — CID 88515557

IUPAC2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCN(CCO)CCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H47NO2.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(20-22-25)21-23-26;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,25-26H,2-8,11-23H2,1H3;2-5H,1H3,(H,8,9,10)/b10-9-;
InChIKeyDEYJEDWPSLWCMM-KVVVOXFISA-N
MW541.84 g/mol
LogP6.94
Rot. Bonds22

About 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid

2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid (PubChem CID 88515557) has the molecular formula C30H55NO5S and a molecular weight of 541.84 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid
PubChem CID88515557
Molecular FormulaC30H55NO5S
Molecular Weight541.84 g/mol
Exact Mass541.38
IUPAC Name2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCN(CCO)CCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H47NO2.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(20-22-25)21-23-26;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,25-26H,2-8,11-23H2,1H3;2-5H,1H3,(H,8,9,10)/b10-9-;
InChIKeyDEYJEDWPSLWCMM-KVVVOXFISA-N
XLogP6.94
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid
CID 146593126
2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid
CID 173340696
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol
CID 86133811
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
CID 173461101
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid (CID 88515557) is 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid is CCCCCCCC/C=C\CCCCCCCCCN(CCO)CCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid?
The InChIKey is DEYJEDWPSLWCMM-KVVVOXFISA-N. The full InChI is InChI=1S/C23H47NO2.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(20-22-25)21-23-26;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,25-26H,2-8,11-23H2,1H3;2-5H,1H3,(H,8,9,10)/b10-9-;.
What are the key properties of 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid?
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid has a molecular weight of 541.84 g/mol, XLogP of 6.94, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88515557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).