2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine

C30H46N2S — CID 134937614

IUPAC2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCCCCCCCCCCSC1=C/C(=N/c2ccccc2)C=C/C1=N\C(C)CCCCCC
InChIInChI=1S/C30H46N2S/c1-4-6-8-10-11-12-13-18-24-33-30-25-28(32-27-20-16-14-17-21-27)22-23-29(30)31-26(3)19-15-9-7-5-2/h14,16-17,20-23,25-26H,4-13,15,18-19,24H2,1-3H3/b31-29+,32-28+
InChIKeyUYZZVMGYCFAPTD-FUNWONRRSA-N
MW466.78 g/mol
LogP9.89
Rot. Bonds17

About 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine

2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 134937614) has the molecular formula C30H46N2S and a molecular weight of 466.78 g/mol. Its IUPAC name is 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
PubChem CID134937614
Molecular FormulaC30H46N2S
Molecular Weight466.78 g/mol
Exact Mass466.34
IUPAC Name2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCCCCCCCCCCSC1=C/C(=N/c2ccccc2)C=C/C1=N\C(C)CCCCCC
InChIInChI=1S/C30H46N2S/c1-4-6-8-10-11-12-13-18-24-33-30-25-28(32-27-20-16-14-17-21-27)22-23-29(30)31-26(3)19-15-9-7-5-2/h14,16-17,20-23,25-26H,4-13,15,18-19,24H2,1-3H3/b31-29+,32-28+
InChIKeyUYZZVMGYCFAPTD-FUNWONRRSA-N
XLogP9.89
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine with MolForge

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Related Compounds

2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
CID 3694219
1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
CID 54524223
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
nickel;octylsulfanylbenzene
CID 157277722
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
N-methyl-1-(2-pentylsulfanylphenyl)ethanamine
CID 107750679
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021

Frequently Asked Questions

What is the IUPAC name of 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine (CID 134937614) is 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine is CCCCCCCCCCSC1=C/C(=N/c2ccccc2)C=C/C1=N\C(C)CCCCCC.
What is the InChIKey of 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is UYZZVMGYCFAPTD-FUNWONRRSA-N. The full InChI is InChI=1S/C30H46N2S/c1-4-6-8-10-11-12-13-18-24-33-30-25-28(32-27-20-16-14-17-21-27)22-23-29(30)31-26(3)19-15-9-7-5-2/h14,16-17,20-23,25-26H,4-13,15,18-19,24H2,1-3H3/b31-29+,32-28+.
What are the key properties of 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 466.78 g/mol, XLogP of 9.89, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfanyl-1-N-octan-2-yl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 134937614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).