2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid

C21H34N2O7S2 — CID 147717665

IUPAC2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCCC(C)(C)/C=C/C(C)(CC)c1ccnc(C(=O)N(CCS(=O)(=O)O)CCS(=O)(=O)O)c1
InChIInChI=1S/C21H34N2O7S2/c1-6-20(3,4)9-10-21(5,7-2)17-8-11-22-18(16-17)19(24)23(12-14-31(25,26)27)13-15-32(28,29)30/h8-11,16H,6-7,12-15H2,1-5H3,(H,25,26,27)(H,28,29,30)/b10-9+
InChIKeyGVYMVZUUHLLHFV-MDZDMXLPSA-N
MW490.64 g/mol
LogP2.96
Rot. Bonds12

About 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid

2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 147717665) has the molecular formula C21H34N2O7S2 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
PubChem CID147717665
Molecular FormulaC21H34N2O7S2
Molecular Weight490.64 g/mol
Exact Mass490.18
IUPAC Name2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCCC(C)(C)/C=C/C(C)(CC)c1ccnc(C(=O)N(CCS(=O)(=O)O)CCS(=O)(=O)O)c1
InChIInChI=1S/C21H34N2O7S2/c1-6-20(3,4)9-10-21(5,7-2)17-8-11-22-18(16-17)19(24)23(12-14-31(25,26)27)13-15-32(28,29)30/h8-11,16H,6-7,12-15H2,1-5H3,(H,25,26,27)(H,28,29,30)/b10-9+
InChIKeyGVYMVZUUHLLHFV-MDZDMXLPSA-N
XLogP2.96
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid (CID 147717665) is 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid is CCC(C)(C)/C=C/C(C)(CC)c1ccnc(C(=O)N(CCS(=O)(=O)O)CCS(=O)(=O)O)c1.
What is the InChIKey of 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is GVYMVZUUHLLHFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H34N2O7S2/c1-6-20(3,4)9-10-21(5,7-2)17-8-11-22-18(16-17)19(24)23(12-14-31(25,26)27)13-15-32(28,29)30/h8-11,16H,6-7,12-15H2,1-5H3,(H,25,26,27)(H,28,29,30)/b10-9+.
What are the key properties of 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 490.64 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 147717665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).