2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole

C39H67N6O2S+ — CID 139225503

IUPAC2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCCCSc1nnc(CCCCCCCCCCOc2ccc(C[N+]34CN5CN(CN(C5)C3)C4)cc2)o1
InChIInChI=1S/C39H67N6O2S/c1-2-3-4-5-6-7-8-9-12-15-18-21-28-48-39-41-40-38(47-39)22-19-16-13-10-11-14-17-20-27-46-37-25-23-36(24-26-37)29-45-33-42-30-43(34-45)32-44(31-42)35-45/h23-26H,2-22,27-35H2,1H3/q+1
InChIKeyCWWVASQBNXYSBU-UHFFFAOYSA-N
MW684.07 g/mol
LogP9.61
Rot. Bonds28

About 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole

2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole (PubChem CID 139225503) has the molecular formula C39H67N6O2S+ and a molecular weight of 684.07 g/mol. Its IUPAC name is 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole
PubChem CID139225503
Molecular FormulaC39H67N6O2S+
Molecular Weight684.07 g/mol
Exact Mass683.50
IUPAC Name2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCCCSc1nnc(CCCCCCCCCCOc2ccc(C[N+]34CN5CN(CN(C5)C3)C4)cc2)o1
InChIInChI=1S/C39H67N6O2S/c1-2-3-4-5-6-7-8-9-12-15-18-21-28-48-39-41-40-38(47-39)22-19-16-13-10-11-14-17-20-27-46-37-25-23-36(24-26-37)29-45-33-42-30-43(34-45)32-44(31-42)35-45/h23-26H,2-22,27-35H2,1H3/q+1
InChIKeyCWWVASQBNXYSBU-UHFFFAOYSA-N
XLogP9.61
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.07
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol
CID 139225506
1-hexoxy-4-pentylbenzene
CID 54277450
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
CID 71406063
1-nonoxy-4-propylbenzene
CID 118632119
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole (CID 139225503) is 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole is CCCCCCCCCCCCCCSc1nnc(CCCCCCCCCCOc2ccc(C[N+]34CN5CN(CN(C5)C3)C4)cc2)o1.
What is the InChIKey of 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole?
The InChIKey is CWWVASQBNXYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N6O2S/c1-2-3-4-5-6-7-8-9-12-15-18-21-28-48-39-41-40-38(47-39)22-19-16-13-10-11-14-17-20-27-46-37-25-23-36(24-26-37)29-45-33-42-30-43(34-45)32-44(31-42)35-45/h23-26H,2-22,27-35H2,1H3/q+1.
What are the key properties of 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole?
2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole has a molecular weight of 684.07 g/mol, XLogP of 9.61, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole is sourced from PubChem (CID 139225503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).