1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide

C21H31F3IN3O — CID 109498393

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.I
InChIInChI=1S/C21H30F3N3O.HI/c1-4-5-6-12-27(3)19(25-2)26-16-20(10-13-28-14-11-20)17-8-7-9-18(15-17)21(22,23)24;/h4,7-9,15H,1,5-6,10-14,16H2,2-3H3,(H,25,26);1H
InChIKeyKYDPSGOEAQYYST-UHFFFAOYSA-N
MW525.40 g/mol
LogP4.84
Rot. Bonds7

About 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109498393) has the molecular formula C21H31F3IN3O and a molecular weight of 525.40 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID109498393
Molecular FormulaC21H31F3IN3O
Molecular Weight525.40 g/mol
Exact Mass525.15
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.I
InChIInChI=1S/C21H30F3N3O.HI/c1-4-5-6-12-27(3)19(25-2)26-16-20(10-13-28-14-11-20)17-8-7-9-18(15-17)21(22,23)24;/h4,7-9,15H,1,5-6,10-14,16H2,2-3H3,(H,25,26);1H
InChIKeyKYDPSGOEAQYYST-UHFFFAOYSA-N
XLogP4.84
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide (CID 109498393) is 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is KYDPSGOEAQYYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O.HI/c1-4-5-6-12-27(3)19(25-2)26-16-20(10-13-28-14-11-20)17-8-7-9-18(15-17)21(22,23)24;/h4,7-9,15H,1,5-6,10-14,16H2,2-3H3,(H,25,26);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 525.40 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109498393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).