1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium

C13H28NS+ — CID 67494409

IUPAC1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium
SMILESCCCCCSCC1CC[N+](C)(C)CC1
InChIInChI=1S/C13H28NS/c1-4-5-6-11-15-12-13-7-9-14(2,3)10-8-13/h13H,4-12H2,1-3H3/q+1
InChIKeyOJQKDHKVEVLBDB-UHFFFAOYSA-N
MW230.44 g/mol
LogP3.40
Rot. Bonds6

About 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium

1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium (PubChem CID 67494409) has the molecular formula C13H28NS+ and a molecular weight of 230.44 g/mol. Its IUPAC name is 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium
PubChem CID67494409
Molecular FormulaC13H28NS+
Molecular Weight230.44 g/mol
Exact Mass230.19
IUPAC Name1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium
SMILESCCCCCSCC1CC[N+](C)(C)CC1
InChIInChI=1S/C13H28NS/c1-4-5-6-11-15-12-13-7-9-14(2,3)10-8-13/h13H,4-12H2,1-3H3/q+1
InChIKeyOJQKDHKVEVLBDB-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium?
The IUPAC name of 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium (CID 67494409) is 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium is CCCCCSCC1CC[N+](C)(C)CC1.
What is the InChIKey of 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium?
The InChIKey is OJQKDHKVEVLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NS/c1-4-5-6-11-15-12-13-7-9-14(2,3)10-8-13/h13H,4-12H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium?
1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium has a molecular weight of 230.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(pentylsulfanylmethyl)piperidin-1-ium is sourced from PubChem (CID 67494409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).