(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium

C26H40NOS+ — CID 102357955

IUPAC(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium
SMILESCc1ccc(C[NH2+]Cc2ccc(OCCCCCCCCCCCS)cc2)cc1
InChIInChI=1S/C26H39NOS/c1-23-11-13-24(14-12-23)21-27-22-25-15-17-26(18-16-25)28-19-9-7-5-3-2-4-6-8-10-20-29/h11-18,27,29H,2-10,19-22H2,1H3/p+1
InChIKeyAYZDITLXXQOXLA-UHFFFAOYSA-O
MW414.68 g/mol
LogP6.08
Rot. Bonds16

About (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium

(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium (PubChem CID 102357955) has the molecular formula C26H40NOS+ and a molecular weight of 414.68 g/mol. Its IUPAC name is (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Name(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium
PubChem CID102357955
Molecular FormulaC26H40NOS+
Molecular Weight414.68 g/mol
Exact Mass414.28
IUPAC Name(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium
SMILESCc1ccc(C[NH2+]Cc2ccc(OCCCCCCCCCCCS)cc2)cc1
InChIInChI=1S/C26H39NOS/c1-23-11-13-24(14-12-23)21-27-22-25-15-17-26(18-16-25)28-19-9-7-5-3-2-4-6-8-10-20-29/h11-18,27,29H,2-10,19-22H2,1H3/p+1
InChIKeyAYZDITLXXQOXLA-UHFFFAOYSA-O
XLogP6.08
TPSA25.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol
CID 101369217
butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium
CID 102584674
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
butyl-[6-(4-methylphenoxy)hexyl]azanium
CID 2248796
bis[[4-(2-hydroxyethoxy)phenyl]methyl]azanium
CID 102448547
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679
[4-(2-azidoethoxy)phenyl]methyl-[[4-[4-[[[4-(2-azidoethoxy)phenyl]methylazaniumyl]methyl]phenyl]phenyl]methyl]azanium
CID 102126867

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium?
The IUPAC name of (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium (CID 102357955) is (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium.
What is the SMILES notation for (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium?
The canonical SMILES for (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium is Cc1ccc(C[NH2+]Cc2ccc(OCCCCCCCCCCCS)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium?
The InChIKey is AYZDITLXXQOXLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H39NOS/c1-23-11-13-24(14-12-23)21-27-22-25-15-17-26(18-16-25)28-19-9-7-5-3-2-4-6-8-10-20-29/h11-18,27,29H,2-10,19-22H2,1H3/p+1.
What are the key properties of (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium?
(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium has a molecular weight of 414.68 g/mol, XLogP of 6.08, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium is sourced from PubChem (CID 102357955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).