N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

C30H42F3N5S — CID 58167728

IUPACN'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccc(C(F)(F)F)cn1)/C(N)=N/C#N
InChIInChI=1S/C30H42F3N5S/c1-22(2)9-6-10-23(3)11-7-12-24(4)13-8-14-25(5)17-18-39-20-27(29(35)37-21-34)38-28-16-15-26(19-36-28)30(31,32)33/h9,11,13,15-17,19,27H,6-8,10,12,14,18,20H2,1-5H3,(H2,35,37)(H,36,38)/b23-11+,24-13+,25-17+
InChIKeyLWAHAWATKNRLRT-HWLCIYHLSA-N
MW561.76 g/mol
LogP8.60
Rot. Bonds16

About N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (PubChem CID 58167728) has the molecular formula C30H42F3N5S and a molecular weight of 561.76 g/mol. Its IUPAC name is N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
PubChem CID58167728
Molecular FormulaC30H42F3N5S
Molecular Weight561.76 g/mol
Exact Mass561.31
IUPAC NameN'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccc(C(F)(F)F)cn1)/C(N)=N/C#N
InChIInChI=1S/C30H42F3N5S/c1-22(2)9-6-10-23(3)11-7-12-24(4)13-8-14-25(5)17-18-39-20-27(29(35)37-21-34)38-28-16-15-26(19-36-28)30(31,32)33/h9,11,13,15-17,19,27H,6-8,10,12,14,18,20H2,1-5H3,(H2,35,37)(H,36,38)/b23-11+,24-13+,25-17+
InChIKeyLWAHAWATKNRLRT-HWLCIYHLSA-N
XLogP8.60
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The IUPAC name of N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (CID 58167728) is N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.
What is the SMILES notation for N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The canonical SMILES for N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ccc(C(F)(F)F)cn1)/C(N)=N/C#N.
What is the InChIKey of N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The InChIKey is LWAHAWATKNRLRT-HWLCIYHLSA-N. The full InChI is InChI=1S/C30H42F3N5S/c1-22(2)9-6-10-23(3)11-7-12-24(4)13-8-14-25(5)17-18-39-20-27(29(35)37-21-34)38-28-16-15-26(19-36-28)30(31,32)33/h9,11,13,15-17,19,27H,6-8,10,12,14,18,20H2,1-5H3,(H2,35,37)(H,36,38)/b23-11+,24-13+,25-17+.
What are the key properties of N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide has a molecular weight of 561.76 g/mol, XLogP of 8.60, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is sourced from PubChem (CID 58167728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).