ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite

C19H30FN2S+ — CID 142091422

IUPACethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite
SMILESC=C/C=C\C(=C/C=C)C1C(C)Cc2n(SF)cc[n+]21.CC.CC
InChIInChI=1S/C15H18FN2S.2C2H6/c1-4-6-8-13(7-5-2)15-12(3)11-14-17(15)9-10-18(14)19-16;2*1-2/h4-10,12,15H,1-2,11H2,3H3;2*1-2H3/q+1;;/b8-6-,13-7+;;
InChIKeyONDKXSJRLJJCCK-MKWZZQCTSA-N
MW337.53 g/mol
LogP5.80
Rot. Bonds5

About ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite

ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite (PubChem CID 142091422) has the molecular formula C19H30FN2S+ and a molecular weight of 337.53 g/mol. Its IUPAC name is ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite.

Molecular Properties

Compound Nameethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite
PubChem CID142091422
Molecular FormulaC19H30FN2S+
Molecular Weight337.53 g/mol
Exact Mass337.21
IUPAC Nameethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite
SMILESC=C/C=C\C(=C/C=C)C1C(C)Cc2n(SF)cc[n+]21.CC.CC
InChIInChI=1S/C15H18FN2S.2C2H6/c1-4-6-8-13(7-5-2)15-12(3)11-14-17(15)9-10-18(14)19-16;2*1-2/h4-10,12,15H,1-2,11H2,3H3;2*1-2H3/q+1;;/b8-6-,13-7+;;
InChIKeyONDKXSJRLJJCCK-MKWZZQCTSA-N
XLogP5.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
The IUPAC name of ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite (CID 142091422) is ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite.
What is the SMILES notation for ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
The canonical SMILES for ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite is C=C/C=C\C(=C/C=C)C1C(C)Cc2n(SF)cc[n+]21.CC.CC.
What is the InChIKey of ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
The InChIKey is ONDKXSJRLJJCCK-MKWZZQCTSA-N. The full InChI is InChI=1S/C15H18FN2S.2C2H6/c1-4-6-8-13(7-5-2)15-12(3)11-14-17(15)9-10-18(14)19-16;2*1-2/h4-10,12,15H,1-2,11H2,3H3;2*1-2H3/q+1;;/b8-6-,13-7+;;.
What are the key properties of ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite?
ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite has a molecular weight of 337.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[6-methyl-5-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-yl] thiohypofluorite is sourced from PubChem (CID 142091422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).