7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile

C12H20N3S+ — CID 152598147

IUPAC7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile
SMILESCSC[n+]1cc[nH]c1CCCCCCC#N
InChIInChI=1S/C12H19N3S/c1-16-11-15-10-9-14-12(15)7-5-3-2-4-6-8-13/h9-10H,2-7,11H2,1H3/p+1
InChIKeyYWYBCLBNWQPZJS-UHFFFAOYSA-O
MW238.38 g/mol
LogP2.64
Rot. Bonds8

About 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile

7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile (PubChem CID 152598147) has the molecular formula C12H20N3S+ and a molecular weight of 238.38 g/mol. Its IUPAC name is 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile.

Molecular Properties

Compound Name7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile
PubChem CID152598147
Molecular FormulaC12H20N3S+
Molecular Weight238.38 g/mol
Exact Mass238.14
IUPAC Name7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile
SMILESCSC[n+]1cc[nH]c1CCCCCCC#N
InChIInChI=1S/C12H19N3S/c1-16-11-15-10-9-14-12(15)7-5-3-2-4-6-8-13/h9-10H,2-7,11H2,1H3/p+1
InChIKeyYWYBCLBNWQPZJS-UHFFFAOYSA-O
XLogP2.64
TPSA43.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile?
The IUPAC name of 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile (CID 152598147) is 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile.
What is the SMILES notation for 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile?
The canonical SMILES for 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile is CSC[n+]1cc[nH]c1CCCCCCC#N.
What is the InChIKey of 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile?
The InChIKey is YWYBCLBNWQPZJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3S/c1-16-11-15-10-9-14-12(15)7-5-3-2-4-6-8-13/h9-10H,2-7,11H2,1H3/p+1.
What are the key properties of 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile?
7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile has a molecular weight of 238.38 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(methylsulfanylmethyl)-1H-imidazol-3-ium-2-yl]heptanenitrile is sourced from PubChem (CID 152598147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).