(4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene

C35H50N3O3S+ — CID 102007313

IUPAC(4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(S(=O)(=O)[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C35H50N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-41-34-25-21-32(22-26-34)36-37-33-23-27-35(28-24-33)42(39,40)38-29-18-17-19-30-38/h17-19,21-30H,2-16,20,31H2,1H3/q+1/b37-36+
InChIKeyXACGMPTYFYCUFG-BSRQYYOTSA-N
MW592.87 g/mol
LogP10.27
Rot. Bonds22

About (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene

(4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene (PubChem CID 102007313) has the molecular formula C35H50N3O3S+ and a molecular weight of 592.87 g/mol. Its IUPAC name is (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene.

Molecular Properties

Compound Name(4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene
PubChem CID102007313
Molecular FormulaC35H50N3O3S+
Molecular Weight592.87 g/mol
Exact Mass592.36
IUPAC Name(4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(S(=O)(=O)[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C35H50N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-41-34-25-21-32(22-26-34)36-37-33-23-27-35(28-24-33)42(39,40)38-29-18-17-19-30-38/h17-19,21-30H,2-16,20,31H2,1H3/q+1/b37-36+
InChIKeyXACGMPTYFYCUFG-BSRQYYOTSA-N
XLogP10.27
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

phenyl-(4-undecoxyphenyl)diazene
CID 162717560
bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
CID 136836012
CID 136836012
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
(4-heptoxyphenyl)-pyridin-4-yldiazene
CID 132541807
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762

Frequently Asked Questions

What is the IUPAC name of (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene?
The IUPAC name of (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene (CID 102007313) is (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene.
What is the SMILES notation for (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene?
The canonical SMILES for (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene is CCCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(S(=O)(=O)[n+]3ccccc3)cc2)cc1.
What is the InChIKey of (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene?
The InChIKey is XACGMPTYFYCUFG-BSRQYYOTSA-N. The full InChI is InChI=1S/C35H50N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-41-34-25-21-32(22-26-34)36-37-33-23-27-35(28-24-33)42(39,40)38-29-18-17-19-30-38/h17-19,21-30H,2-16,20,31H2,1H3/q+1/b37-36+.
What are the key properties of (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene?
(4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene has a molecular weight of 592.87 g/mol, XLogP of 10.27, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octadecoxyphenyl)-(4-pyridin-1-ium-1-ylsulfonylphenyl)diazene is sourced from PubChem (CID 102007313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).