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

C18H28N2O4S — CID 134350767

IUPAC2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCCC(C)/C=C/C(C)(CC)c1ccnc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C18H28N2O4S/c1-5-14(3)7-9-18(4,6-2)15-8-10-19-16(13-15)17(21)20-11-12-25(22,23)24/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,20,21)(H,22,23,24)/b9-7+
InChIKeyQNIGKLLPZKDEDK-VQHVLOKHSA-N
MW368.50 g/mol
LogP2.97
Rot. Bonds9

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

2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 134350767) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
PubChem CID134350767
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCCC(C)/C=C/C(C)(CC)c1ccnc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C18H28N2O4S/c1-5-14(3)7-9-18(4,6-2)15-8-10-19-16(13-15)17(21)20-11-12-25(22,23)24/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,20,21)(H,22,23,24)/b9-7+
InChIKeyQNIGKLLPZKDEDK-VQHVLOKHSA-N
XLogP2.97
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-sulfoethyl-[4-[(E)-3,6,6-trimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
CID 147717665
2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid
CID 153272086
2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid
CID 154601752
N-methyl-4-(2-methylbutan-2-yl)pyridine-2-carboxamide
CID 129189538
4-(ethylamino)-N-[2-(ethylsulfamoyl)ethyl]pyridine-2-carboxamide
CID 106342560
N-pentyl-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 109202346
N-ethyl-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 62142219
N-[2-(ethylsulfamoyl)ethyl]-4-(propylamino)pyridine-2-carboxamide
CID 106342591
4-[2-[di(propan-2-yl)amino]ethylamino]-N-ethylpyridine-2-carboxamide
CID 43517863
4-(butan-2-ylamino)-N-prop-2-enylpyridine-2-carboxamide
CID 109202076
N-[2-(methanesulfonamido)ethyl]-4-(propylamino)pyridine-2-carboxamide
CID 62168705
4-(tert-butylamino)-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109202921

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid (CID 134350767) is 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid is CCC(C)/C=C/C(C)(CC)c1ccnc(C(=O)NCCS(=O)(=O)O)c1.
What is the InChIKey of 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is QNIGKLLPZKDEDK-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-14(3)7-9-18(4,6-2)15-8-10-19-16(13-15)17(21)20-11-12-25(22,23)24/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,20,21)(H,22,23,24)/b9-7+.
What are the key properties of 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid?
2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 368.50 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134350767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).