2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine

C30H46N2S — CID 3694219

IUPAC2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCCCCCCCCCCCCSC1=C/C(=N/c2ccccc2)C=C/C1=N\C(C)CC(C)C
InChIInChI=1S/C30H46N2S/c1-5-6-7-8-9-10-11-12-13-17-22-33-30-24-28(32-27-18-15-14-16-19-27)20-21-29(30)31-26(4)23-25(2)3/h14-16,18-21,24-26H,5-13,17,22-23H2,1-4H3/b31-29+,32-28+
InChIKeyADMBYJPSPWJUNS-FUNWONRRSA-N
MW466.78 g/mol
LogP9.74
Rot. Bonds16

About 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine

2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 3694219) has the molecular formula C30H46N2S and a molecular weight of 466.78 g/mol. Its IUPAC name is 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
PubChem CID3694219
Molecular FormulaC30H46N2S
Molecular Weight466.78 g/mol
Exact Mass466.34
IUPAC Name2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCCCCCCCCCCCCSC1=C/C(=N/c2ccccc2)C=C/C1=N\C(C)CC(C)C
InChIInChI=1S/C30H46N2S/c1-5-6-7-8-9-10-11-12-13-17-22-33-30-24-28(32-27-18-15-14-16-19-27)20-21-29(30)31-26(4)23-25(2)3/h14-16,18-21,24-26H,5-13,17,22-23H2,1-4H3/b31-29+,32-28+
InChIKeyADMBYJPSPWJUNS-FUNWONRRSA-N
XLogP9.74
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 59.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine (CID 3694219) is 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine is CCCCCCCCCCCCSC1=C/C(=N/c2ccccc2)C=C/C1=N\C(C)CC(C)C.
What is the InChIKey of 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is ADMBYJPSPWJUNS-FUNWONRRSA-N. The full InChI is InChI=1S/C30H46N2S/c1-5-6-7-8-9-10-11-12-13-17-22-33-30-24-28(32-27-18-15-14-16-19-27)20-21-29(30)31-26(4)23-25(2)3/h14-16,18-21,24-26H,5-13,17,22-23H2,1-4H3/b31-29+,32-28+.
What are the key properties of 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 466.78 g/mol, XLogP of 9.74, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-1-N-(4-methylpentan-2-yl)-4-N-phenylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 3694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).