3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium

C11H18N3S+ — CID 138618288

IUPAC3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium
SMILESC=[N+](C)CCCSc1ccc(N)c(N)c1
InChIInChI=1S/C11H18N3S/c1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9/h4-5,8H,1,3,6-7,12-13H2,2H3/q+1
InChIKeyMLANAVQPNGLEBJ-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.68
Rot. Bonds5

About 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium

3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium (PubChem CID 138618288) has the molecular formula C11H18N3S+ and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium.

Molecular Properties

Compound Name3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium
PubChem CID138618288
Molecular FormulaC11H18N3S+
Molecular Weight224.35 g/mol
Exact Mass224.12
IUPAC Name3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium
SMILESC=[N+](C)CCCSc1ccc(N)c(N)c1
InChIInChI=1S/C11H18N3S/c1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9/h4-5,8H,1,3,6-7,12-13H2,2H3/q+1
InChIKeyMLANAVQPNGLEBJ-UHFFFAOYSA-N
XLogP1.68
TPSA55.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium?
The IUPAC name of 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium (CID 138618288) is 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium.
What is the SMILES notation for 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium?
The canonical SMILES for 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium is C=[N+](C)CCCSc1ccc(N)c(N)c1.
What is the InChIKey of 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium?
The InChIKey is MLANAVQPNGLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3S/c1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9/h4-5,8H,1,3,6-7,12-13H2,2H3/q+1.
What are the key properties of 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium?
3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium has a molecular weight of 224.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium is sourced from PubChem (CID 138618288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).