N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine

C28H33F4N2+ — CID 157439542

IUPACN,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine
SMILESCCN(CC)C(C)CCC[n+]1ccc(/C(F)=C/c2ccc3c(C(F)(F)F)c(C)ccc3c2)cc1
InChIInChI=1S/C28H33F4N2/c1-5-34(6-2)21(4)8-7-15-33-16-13-23(14-17-33)26(29)19-22-10-12-25-24(18-22)11-9-20(3)27(25)28(30,31)32/h9-14,16-19,21H,5-8,15H2,1-4H3/q+1/b26-19-
InChIKeyXWWOPMNZAQRPOH-XHPQRKPJSA-N
MW473.58 g/mol
LogP7.43
Rot. Bonds9

About N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine

N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine (PubChem CID 157439542) has the molecular formula C28H33F4N2+ and a molecular weight of 473.58 g/mol. Its IUPAC name is N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine.

Molecular Properties

Compound NameN,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine
PubChem CID157439542
Molecular FormulaC28H33F4N2+
Molecular Weight473.58 g/mol
Exact Mass473.26
IUPAC NameN,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine
SMILESCCN(CC)C(C)CCC[n+]1ccc(/C(F)=C/c2ccc3c(C(F)(F)F)c(C)ccc3c2)cc1
InChIInChI=1S/C28H33F4N2/c1-5-34(6-2)21(4)8-7-15-33-16-13-23(14-17-33)26(29)19-22-10-12-25-24(18-22)11-9-20(3)27(25)28(30,31)32/h9-14,16-19,21H,5-8,15H2,1-4H3/q+1/b26-19-
InChIKeyXWWOPMNZAQRPOH-XHPQRKPJSA-N
XLogP7.43
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine?
The IUPAC name of N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine (CID 157439542) is N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine.
What is the SMILES notation for N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine?
The canonical SMILES for N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine is CCN(CC)C(C)CCC[n+]1ccc(/C(F)=C/c2ccc3c(C(F)(F)F)c(C)ccc3c2)cc1.
What is the InChIKey of N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine?
The InChIKey is XWWOPMNZAQRPOH-XHPQRKPJSA-N. The full InChI is InChI=1S/C28H33F4N2/c1-5-34(6-2)21(4)8-7-15-33-16-13-23(14-17-33)26(29)19-22-10-12-25-24(18-22)11-9-20(3)27(25)28(30,31)32/h9-14,16-19,21H,5-8,15H2,1-4H3/q+1/b26-19-.
What are the key properties of N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine?
N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine has a molecular weight of 473.58 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[4-[(Z)-1-fluoro-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine is sourced from PubChem (CID 157439542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).