N-ethylaniline;2-sulfooctadec-9-enoic acid

C26H45NO5S — CID 158041250

IUPACN-ethylaniline;2-sulfooctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)S(=O)(=O)O.CCNc1ccccc1
InChIInChI=1S/C18H34O5S.C8H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24(21,22)23;1-2-9-8-6-4-3-5-7-8/h9-10,17H,2-8,11-16H2,1H3,(H,19,20)(H,21,22,23);3-7,9H,2H2,1H3
InChIKeyFIJNBIOSNOOMNG-UHFFFAOYSA-N
MW483.72 g/mol
LogP7.09
Rot. Bonds18

About N-ethylaniline;2-sulfooctadec-9-enoic acid

N-ethylaniline;2-sulfooctadec-9-enoic acid (PubChem CID 158041250) has the molecular formula C26H45NO5S and a molecular weight of 483.72 g/mol. Its IUPAC name is N-ethylaniline;2-sulfooctadec-9-enoic acid.

Molecular Properties

Compound NameN-ethylaniline;2-sulfooctadec-9-enoic acid
PubChem CID158041250
Molecular FormulaC26H45NO5S
Molecular Weight483.72 g/mol
Exact Mass483.30
IUPAC NameN-ethylaniline;2-sulfooctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)S(=O)(=O)O.CCNc1ccccc1
InChIInChI=1S/C18H34O5S.C8H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24(21,22)23;1-2-9-8-6-4-3-5-7-8/h9-10,17H,2-8,11-16H2,1H3,(H,19,20)(H,21,22,23);3-7,9H,2H2,1H3
InChIKeyFIJNBIOSNOOMNG-UHFFFAOYSA-N
XLogP7.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid
CID 157138630
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 132608635
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
N-phenyldec-2-enamide
CID 72974313
bis(N-ethylaniline);sulfuric acid
CID 172710683
2-sulfohexanoic acid
CID 71380963
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212

Frequently Asked Questions

What is the IUPAC name of N-ethylaniline;2-sulfooctadec-9-enoic acid?
The IUPAC name of N-ethylaniline;2-sulfooctadec-9-enoic acid (CID 158041250) is N-ethylaniline;2-sulfooctadec-9-enoic acid.
What is the SMILES notation for N-ethylaniline;2-sulfooctadec-9-enoic acid?
The canonical SMILES for N-ethylaniline;2-sulfooctadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(C(=O)O)S(=O)(=O)O.CCNc1ccccc1.
What is the InChIKey of N-ethylaniline;2-sulfooctadec-9-enoic acid?
The InChIKey is FIJNBIOSNOOMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S.C8H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24(21,22)23;1-2-9-8-6-4-3-5-7-8/h9-10,17H,2-8,11-16H2,1H3,(H,19,20)(H,21,22,23);3-7,9H,2H2,1H3.
What are the key properties of N-ethylaniline;2-sulfooctadec-9-enoic acid?
N-ethylaniline;2-sulfooctadec-9-enoic acid has a molecular weight of 483.72 g/mol, XLogP of 7.09, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylaniline;2-sulfooctadec-9-enoic acid is sourced from PubChem (CID 158041250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).