[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene

C33H52N2O2S — CID 20729314

IUPAC[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
SMILES[H]/N=N/c1cc(SCCCCCCCCCCCC)c(-c2ccc(OC)cc2)cc1OCCCCCCCC
InChIInChI=1S/C33H52N2O2S/c1-4-6-8-10-12-13-14-15-17-19-25-38-33-27-31(35-34)32(37-24-18-16-11-9-7-5-2)26-30(33)28-20-22-29(36-3)23-21-28/h20-23,26-27,34H,4-19,24-25H2,1-3H3/b35-34+
InChIKeyAAMNYWCZYFSLHR-XAHDOWKMSA-N
MW540.86 g/mol
LogP11.78
Rot. Bonds23

About [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene

[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene (PubChem CID 20729314) has the molecular formula C33H52N2O2S and a molecular weight of 540.86 g/mol. Its IUPAC name is [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene.

Molecular Properties

Compound Name[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
PubChem CID20729314
Molecular FormulaC33H52N2O2S
Molecular Weight540.86 g/mol
Exact Mass540.37
IUPAC Name[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
SMILES[H]/N=N/c1cc(SCCCCCCCCCCCC)c(-c2ccc(OC)cc2)cc1OCCCCCCCC
InChIInChI=1S/C33H52N2O2S/c1-4-6-8-10-12-13-14-15-17-19-25-38-33-27-31(35-34)32(37-24-18-16-11-9-7-5-2)26-30(33)28-20-22-29(36-3)23-21-28/h20-23,26-27,34H,4-19,24-25H2,1-3H3/b35-34+
InChIKeyAAMNYWCZYFSLHR-XAHDOWKMSA-N
XLogP11.78
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
CID 20729312
[2,6-bis(dodecylsulfanyl)-4-(4-methoxyphenyl)phenyl]diazene
CID 20729276
[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene
CID 20729262
[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
CID 20729291
[2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene
CID 20731674
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-methoxy-4-tetradecoxybenzene
CID 91712423
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
(2-hexoxy-4-piperidin-1-ylphenyl)diazene
CID 20762664
4-(3-butoxy-4-diazenylphenyl)butan-1-ol
CID 66821853

Frequently Asked Questions

What is the IUPAC name of [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene?
The IUPAC name of [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene (CID 20729314) is [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene.
What is the SMILES notation for [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene?
The canonical SMILES for [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene is [H]/N=N/c1cc(SCCCCCCCCCCCC)c(-c2ccc(OC)cc2)cc1OCCCCCCCC.
What is the InChIKey of [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene?
The InChIKey is AAMNYWCZYFSLHR-XAHDOWKMSA-N. The full InChI is InChI=1S/C33H52N2O2S/c1-4-6-8-10-12-13-14-15-17-19-25-38-33-27-31(35-34)32(37-24-18-16-11-9-7-5-2)26-30(33)28-20-22-29(36-3)23-21-28/h20-23,26-27,34H,4-19,24-25H2,1-3H3/b35-34+.
What are the key properties of [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene?
[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene has a molecular weight of 540.86 g/mol, XLogP of 11.78, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene is sourced from PubChem (CID 20729314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).