1,3-bis(octylsulfanylmethyl)-2H-perimidine

C29H46N2S2 — CID 19877781

IUPAC1,3-bis(octylsulfanylmethyl)-2H-perimidine
SMILESCCCCCCCCSCN1CN(CSCCCCCCCC)c2cccc3cccc1c23
InChIInChI=1S/C29H46N2S2/c1-3-5-7-9-11-13-21-32-24-30-23-31(25-33-22-14-12-10-8-6-4-2)28-20-16-18-26-17-15-19-27(30)29(26)28/h15-20H,3-14,21-25H2,1-2H3
InChIKeyHBJLIGSGUMVAIY-UHFFFAOYSA-N
MW486.84 g/mol
LogP9.53
Rot. Bonds18

About 1,3-bis(octylsulfanylmethyl)-2H-perimidine

1,3-bis(octylsulfanylmethyl)-2H-perimidine (PubChem CID 19877781) has the molecular formula C29H46N2S2 and a molecular weight of 486.84 g/mol. Its IUPAC name is 1,3-bis(octylsulfanylmethyl)-2H-perimidine.

Molecular Properties

Compound Name1,3-bis(octylsulfanylmethyl)-2H-perimidine
PubChem CID19877781
Molecular FormulaC29H46N2S2
Molecular Weight486.84 g/mol
Exact Mass486.31
IUPAC Name1,3-bis(octylsulfanylmethyl)-2H-perimidine
SMILESCCCCCCCCSCN1CN(CSCCCCCCCC)c2cccc3cccc1c23
InChIInChI=1S/C29H46N2S2/c1-3-5-7-9-11-13-21-32-24-30-23-31(25-33-22-14-12-10-8-6-4-2)28-20-16-18-26-17-15-19-27(30)29(26)28/h15-20H,3-14,21-25H2,1-2H3
InChIKeyHBJLIGSGUMVAIY-UHFFFAOYSA-N
XLogP9.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2H-benzo[cd]indole
CID 154019037
2-(octylsulfanylmethyl)benzene-1,3-diol
CID 10659558
1-(2-octylsulfanylethyl)naphthalene
CID 118389705
ethane;1-(2-octylsulfanylethyl)naphthalene
CID 144939403
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
1-tetracosylsulfanyltetracosane
CID 14647813
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyltetradecane
CID 87077491
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(octylsulfanylmethyl)-2H-perimidine?
The IUPAC name of 1,3-bis(octylsulfanylmethyl)-2H-perimidine (CID 19877781) is 1,3-bis(octylsulfanylmethyl)-2H-perimidine.
What is the SMILES notation for 1,3-bis(octylsulfanylmethyl)-2H-perimidine?
The canonical SMILES for 1,3-bis(octylsulfanylmethyl)-2H-perimidine is CCCCCCCCSCN1CN(CSCCCCCCCC)c2cccc3cccc1c23.
What is the InChIKey of 1,3-bis(octylsulfanylmethyl)-2H-perimidine?
The InChIKey is HBJLIGSGUMVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2S2/c1-3-5-7-9-11-13-21-32-24-30-23-31(25-33-22-14-12-10-8-6-4-2)28-20-16-18-26-17-15-19-27(30)29(26)28/h15-20H,3-14,21-25H2,1-2H3.
What are the key properties of 1,3-bis(octylsulfanylmethyl)-2H-perimidine?
1,3-bis(octylsulfanylmethyl)-2H-perimidine has a molecular weight of 486.84 g/mol, XLogP of 9.53, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(octylsulfanylmethyl)-2H-perimidine is sourced from PubChem (CID 19877781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).