[1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane

C29H37Cl3F3N4O2+ — CID 145378511

About [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane

[1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane (PubChem CID 145378511) has the molecular formula C29H37Cl3F3N4O2+ and a molecular weight of 636.99 g/mol. Its IUPAC name is [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane.

Molecular Properties

• Compound Name: [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane
• PubChem CID: 145378511
• Molecular Formula: C29H37Cl3F3N4O2+
• Molecular Weight: 636.99 g/mol
• Exact Mass: 635.19
• IUPAC Name: [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane
• SMILES: CCCCC(c1nc(-c2ccc(OCCCc3ccc(Cl)c(Cl)c3)c(C(F)(F)F)c2)no1)C(C)(CC)C(N)=[NH2+].CCl
• InChI: InChI=1S/C28H33Cl2F3N4O2.CH3Cl/c1-4-6-9-19(27(3,5-2)26(34)35)25-36-24(37-39-25)18-11-13-23(20(16-18)28(31,32)33)38-14-7-8-17-10-12-21(29)22(30)15-17;1-2/h10-13,15-16,19H,4-9,14H2,1-3H3,(H3,34,35);1H3/p+1
• InChIKey: IAXBQQRMRZTLEL-UHFFFAOYSA-O
• XLogP: 7.74
• TPSA: 99.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.99
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane?

The IUPAC name of [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane (CID 145378511) is [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane.

What is the SMILES notation for [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane?

The canonical SMILES for [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane is CCCCC(c1nc(-c2ccc(OCCCc3ccc(Cl)c(Cl)c3)c(C(F)(F)F)c2)no1)C(C)(CC)C(N)=[NH2+].CCl.

What is the InChIKey of [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane?

The InChIKey is IAXBQQRMRZTLEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33Cl2F3N4O2.CH3Cl/c1-4-6-9-19(27(3,5-2)26(34)35)25-36-24(37-39-25)18-11-13-23(20(16-18)28(31,32)33)38-14-7-8-17-10-12-21(29)22(30)15-17;1-2/h10-13,15-16,19H,4-9,14H2,1-3H3,(H3,34,35);1H3/p+1.

What are the key properties of [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane?

[1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane has a molecular weight of 636.99 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane is sourced from PubChem (CID 145378511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).