(2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate

C16H20N3O2S- — CID 134454788

IUPAC(2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](Cc2nccn2C)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C16H21N3O2S/c1-4-6-14-10-13(11-16-17-8-9-18(16)3)12-19(22(20)21)15(14)7-5-2/h4-9,13H,1-2,10-12H2,3H3,(H,20,21)/p-1/b14-6-,15-7+/t13-/m0/s1
InChIKeyQNDUIWWJBQVGRO-MDLBAVIPSA-M
MW318.42 g/mol
LogP2.26
Rot. Bonds5

About (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate

(2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate (PubChem CID 134454788) has the molecular formula C16H20N3O2S- and a molecular weight of 318.42 g/mol. Its IUPAC name is (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
PubChem CID134454788
Molecular FormulaC16H20N3O2S-
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name(2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](Cc2nccn2C)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C16H21N3O2S/c1-4-6-14-10-13(11-16-17-8-9-18(16)3)12-19(22(20)21)15(14)7-5-2/h4-9,13H,1-2,10-12H2,3H3,(H,20,21)/p-1/b14-6-,15-7+/t13-/m0/s1
InChIKeyQNDUIWWJBQVGRO-MDLBAVIPSA-M
XLogP2.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate (CID 134454788) is (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate is C=C/C=C1/C[C@@H](Cc2nccn2C)CN(S(=O)[O-])/C1=C/C=C.
What is the InChIKey of (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The InChIKey is QNDUIWWJBQVGRO-MDLBAVIPSA-M. The full InChI is InChI=1S/C16H21N3O2S/c1-4-6-14-10-13(11-16-17-8-9-18(16)3)12-19(22(20)21)15(14)7-5-2/h4-9,13H,1-2,10-12H2,3H3,(H,20,21)/p-1/b14-6-,15-7+/t13-/m0/s1.
What are the key properties of (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
(2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate has a molecular weight of 318.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5S)-5-[(1-methylimidazol-2-yl)methyl]-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate is sourced from PubChem (CID 134454788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).