benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate

C24H35NO3S — CID 23221597

IUPACbenzylidene-methyl-nonylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCC/[N+](C)=C/c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H28N.C7H8O3S/c1-3-4-5-6-7-8-12-15-18(2)16-17-13-10-9-11-14-17;1-6-2-4-7(5-3-6)11(8,9)10/h9-11,13-14,16H,3-8,12,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-16+;
InChIKeyPZJGYXIWJOMFBB-HYNBPGMHSA-M
MW417.62 g/mol
LogP5.40
Rot. Bonds10

About benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate

benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate (PubChem CID 23221597) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzylidene-methyl-nonylazanium;4-methylbenzenesulfonate
PubChem CID23221597
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Namebenzylidene-methyl-nonylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCC/[N+](C)=C/c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H28N.C7H8O3S/c1-3-4-5-6-7-8-12-15-18(2)16-17-13-10-9-11-14-17;1-6-2-4-7(5-3-6)11(8,9)10/h9-11,13-14,16H,3-8,12,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-16+;
InChIKeyPZJGYXIWJOMFBB-HYNBPGMHSA-M
XLogP5.40
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate?
The IUPAC name of benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate (CID 23221597) is benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate?
The canonical SMILES for benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate is CCCCCCCCC/[N+](C)=C/c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate?
The InChIKey is PZJGYXIWJOMFBB-HYNBPGMHSA-M. The full InChI is InChI=1S/C17H28N.C7H8O3S/c1-3-4-5-6-7-8-12-15-18(2)16-17-13-10-9-11-14-17;1-6-2-4-7(5-3-6)11(8,9)10/h9-11,13-14,16H,3-8,12,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-16+;.
What are the key properties of benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate?
benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate has a molecular weight of 417.62 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 23221597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).