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

C28H34F3N2+ — CID 157439541

IUPACN,N-diethyl-5-[4-[(E)-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=C/c2ccc3c(C(F)(F)F)c(C)ccc3c2)cc1
InChIInChI=1S/C28H34F3N2/c1-5-33(6-2)22(4)8-7-17-32-18-15-23(16-19-32)10-11-24-12-14-26-25(20-24)13-9-21(3)27(26)28(29,30)31/h9-16,18-20,22H,5-8,17H2,1-4H3/q+1/b11-10+
InChIKeyXCMIAVVZRBVYHS-ZHACJKMWSA-N
MW455.59 g/mol
LogP7.14
Rot. Bonds9

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

N,N-diethyl-5-[4-[(E)-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine (PubChem CID 157439541) has the molecular formula C28H34F3N2+ and a molecular weight of 455.59 g/mol. Its IUPAC name is N,N-diethyl-5-[4-[(E)-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-[(E)-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine
PubChem CID157439541
Molecular FormulaC28H34F3N2+
Molecular Weight455.59 g/mol
Exact Mass455.27
IUPAC NameN,N-diethyl-5-[4-[(E)-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=C/c2ccc3c(C(F)(F)F)c(C)ccc3c2)cc1
InChIInChI=1S/C28H34F3N2/c1-5-33(6-2)22(4)8-7-17-32-18-15-23(16-19-32)10-11-24-12-14-26-25(20-24)13-9-21(3)27(26)28(29,30)31/h9-16,18-20,22H,5-8,17H2,1-4H3/q+1/b11-10+
InChIKeyXCMIAVVZRBVYHS-ZHACJKMWSA-N
XLogP7.14
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 57.14
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-[(E)-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-[(E)-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine (CID 157439541) is N,N-diethyl-5-[4-[(E)-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-[(E)-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-[(E)-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=C/c2ccc3c(C(F)(F)F)c(C)ccc3c2)cc1.
What is the InChIKey of N,N-diethyl-5-[4-[(E)-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine?
The InChIKey is XCMIAVVZRBVYHS-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H34F3N2/c1-5-33(6-2)22(4)8-7-17-32-18-15-23(16-19-32)10-11-24-12-14-26-25(20-24)13-9-21(3)27(26)28(29,30)31/h9-16,18-20,22H,5-8,17H2,1-4H3/q+1/b11-10+.
What are the key properties of N,N-diethyl-5-[4-[(E)-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine?
N,N-diethyl-5-[4-[(E)-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine has a molecular weight of 455.59 g/mol, XLogP of 7.14, 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-[(E)-2-[6-methyl-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentan-2-amine is sourced from PubChem (CID 157439541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).