N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine

C13H27N2S+ — CID 17132745

IUPACN-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine
SMILESCCSC(NCC(C)C)=[N+]1CCC(C)CC1
InChIInChI=1S/C13H26N2S/c1-5-16-13(14-10-11(2)3)15-8-6-12(4)7-9-15/h11-12H,5-10H2,1-4H3/p+1
InChIKeyDMRIUPRJXJEBQW-UHFFFAOYSA-O
MW243.44 g/mol
LogP2.78
Rot. Bonds3

About N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine

N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine (PubChem CID 17132745) has the molecular formula C13H27N2S+ and a molecular weight of 243.44 g/mol. Its IUPAC name is N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine
PubChem CID17132745
Molecular FormulaC13H27N2S+
Molecular Weight243.44 g/mol
Exact Mass243.19
IUPAC NameN-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine
SMILESCCSC(NCC(C)C)=[N+]1CCC(C)CC1
InChIInChI=1S/C13H26N2S/c1-5-16-13(14-10-11(2)3)15-8-6-12(4)7-9-15/h11-12H,5-10H2,1-4H3/p+1
InChIKeyDMRIUPRJXJEBQW-UHFFFAOYSA-O
XLogP2.78
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine (CID 17132745) is N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine is CCSC(NCC(C)C)=[N+]1CCC(C)CC1.
What is the InChIKey of N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine?
The InChIKey is DMRIUPRJXJEBQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2S/c1-5-16-13(14-10-11(2)3)15-8-6-12(4)7-9-15/h11-12H,5-10H2,1-4H3/p+1.
What are the key properties of N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine?
N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine has a molecular weight of 243.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethylsulfanyl-(4-methylpiperidin-1-ium-1-ylidene)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 17132745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).