2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid

C22H37N3O7S2 — CID 153272086

IUPAC2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid
SMILESCCC(C)(C)/C=C/C(C)(CC)c1cc(CNCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C22H37N3O7S2/c1-6-21(3,4)8-9-22(5,7-2)17-14-18(16-23-10-12-33(27,28)29)25-19(15-17)20(26)24-11-13-34(30,31)32/h8-9,14-15,23H,6-7,10-13,16H2,1-5H3,(H,24,26)(H,27,28,29)(H,30,31,32)/b9-8+
InChIKeyWXIIMVLUWPGEOC-CMDGGOBGSA-N
MW519.69 g/mol
LogP2.34
Rot. Bonds14

About 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid

2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid (PubChem CID 153272086) has the molecular formula C22H37N3O7S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid
PubChem CID153272086
Molecular FormulaC22H37N3O7S2
Molecular Weight519.69 g/mol
Exact Mass519.21
IUPAC Name2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid
SMILESCCC(C)(C)/C=C/C(C)(CC)c1cc(CNCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C22H37N3O7S2/c1-6-21(3,4)8-9-22(5,7-2)17-14-18(16-23-10-12-33(27,28)29)25-19(15-17)20(26)24-11-13-34(30,31)32/h8-9,14-15,23H,6-7,10-13,16H2,1-5H3,(H,24,26)(H,27,28,29)(H,30,31,32)/b9-8+
InChIKeyWXIIMVLUWPGEOC-CMDGGOBGSA-N
XLogP2.34
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid (CID 153272086) is 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid is CCC(C)(C)/C=C/C(C)(CC)c1cc(CNCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1.
What is the InChIKey of 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid?
The InChIKey is WXIIMVLUWPGEOC-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H37N3O7S2/c1-6-21(3,4)8-9-22(5,7-2)17-14-18(16-23-10-12-33(27,28)29)25-19(15-17)20(26)24-11-13-34(30,31)32/h8-9,14-15,23H,6-7,10-13,16H2,1-5H3,(H,24,26)(H,27,28,29)(H,30,31,32)/b9-8+.
What are the key properties of 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid?
2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid has a molecular weight of 519.69 g/mol, XLogP of 2.34, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid is sourced from PubChem (CID 153272086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).