[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium

C11H19N3S+2 — CID 58112956

IUPAC[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium
SMILESCc1cccc[n+]1CCCCSC(N)=[NH2+]
InChIInChI=1S/C11H18N3S/c1-10-6-2-3-7-14(10)8-4-5-9-15-11(12)13/h2-3,6-7H,4-5,8-9H2,1H3,(H3,12,13)/q+1/p+1
InChIKeyLCVHVJLKFABRTI-UHFFFAOYSA-O
MW225.36 g/mol
LogP-0.13
Rot. Bonds5

About [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium

[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium (PubChem CID 58112956) has the molecular formula C11H19N3S+2 and a molecular weight of 225.36 g/mol. Its IUPAC name is [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium
PubChem CID58112956
Molecular FormulaC11H19N3S+2
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium
SMILESCc1cccc[n+]1CCCCSC(N)=[NH2+]
InChIInChI=1S/C11H18N3S/c1-10-6-2-3-7-14(10)8-4-5-9-15-11(12)13/h2-3,6-7H,4-5,8-9H2,1H3,(H3,12,13)/q+1/p+1
InChIKeyLCVHVJLKFABRTI-UHFFFAOYSA-O
XLogP-0.13
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
1-butyl-2-methylpyridin-1-ium
CID 13240378
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
2-methyl-1-propylpyridin-1-ium
CID 3808515
2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium
CID 89468140
2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
CID 24743189
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium
CID 159207214
2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
CID 24742087

Frequently Asked Questions

What is the IUPAC name of [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium (CID 58112956) is [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium is Cc1cccc[n+]1CCCCSC(N)=[NH2+].
What is the InChIKey of [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium?
The InChIKey is LCVHVJLKFABRTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N3S/c1-10-6-2-3-7-14(10)8-4-5-9-15-11(12)13/h2-3,6-7H,4-5,8-9H2,1H3,(H3,12,13)/q+1/p+1.
What are the key properties of [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium?
[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium has a molecular weight of 225.36 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium is sourced from PubChem (CID 58112956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).