4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium

C17H25N2S+ — CID 143546831

IUPAC4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium
SMILESC=C/C=C/C=C/c1ccc(N(C)C)cc1.C=[NH+]CCS
InChIInChI=1S/C14H17N.C3H7NS/c1-4-5-6-7-8-13-9-11-14(12-10-13)15(2)3;1-4-2-3-5/h4-12H,1H2,2-3H3;5H,1-3H2/p+1/b6-5+,8-7+;
InChIKeyKTCSLYYEIOPLID-YWEMJPMZSA-O
MW289.47 g/mol
LogP2.21
Rot. Bonds6

About 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium

4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium (PubChem CID 143546831) has the molecular formula C17H25N2S+ and a molecular weight of 289.47 g/mol. Its IUPAC name is 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium.

Molecular Properties

Compound Name4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium
PubChem CID143546831
Molecular FormulaC17H25N2S+
Molecular Weight289.47 g/mol
Exact Mass289.17
IUPAC Name4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium
SMILESC=C/C=C/C=C/c1ccc(N(C)C)cc1.C=[NH+]CCS
InChIInChI=1S/C14H17N.C3H7NS/c1-4-5-6-7-8-13-9-11-14(12-10-13)15(2)3;1-4-2-3-5/h4-12H,1H2,2-3H3;5H,1-3H2/p+1/b6-5+,8-7+;
InChIKeyKTCSLYYEIOPLID-YWEMJPMZSA-O
XLogP2.21
TPSA17.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium?
The IUPAC name of 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium (CID 143546831) is 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium.
What is the SMILES notation for 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium?
The canonical SMILES for 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium is C=C/C=C/C=C/c1ccc(N(C)C)cc1.C=[NH+]CCS.
What is the InChIKey of 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium?
The InChIKey is KTCSLYYEIOPLID-YWEMJPMZSA-O. The full InChI is InChI=1S/C14H17N.C3H7NS/c1-4-5-6-7-8-13-9-11-14(12-10-13)15(2)3;1-4-2-3-5/h4-12H,1H2,2-3H3;5H,1-3H2/p+1/b6-5+,8-7+;.
What are the key properties of 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium?
4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium has a molecular weight of 289.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium is sourced from PubChem (CID 143546831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).