N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate

C29H39F3N2O3S2 — CID 87095465

IUPACN,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
SMILESCCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H39N2S.CHF3O3S/c1-4-6-8-10-20-30(21-11-9-7-5-2)26-14-12-24(13-15-26)27-16-17-28(31-27)25-18-22-29(3)23-19-25;2-1(3,4)8(5,6)7/h12-19,22-23H,4-11,20-21H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyDLYXUXOMJOREBY-UHFFFAOYSA-M
MW584.77 g/mol
LogP7.93
Rot. Bonds13

About N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate

N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate (PubChem CID 87095465) has the molecular formula C29H39F3N2O3S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
PubChem CID87095465
Molecular FormulaC29H39F3N2O3S2
Molecular Weight584.77 g/mol
Exact Mass584.24
IUPAC NameN,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
SMILESCCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H39N2S.CHF3O3S/c1-4-6-8-10-20-30(21-11-9-7-5-2)26-14-12-24(13-15-26)27-16-17-28(31-27)25-18-22-29(3)23-19-25;2-1(3,4)8(5,6)7/h12-19,22-23H,4-11,20-21H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyDLYXUXOMJOREBY-UHFFFAOYSA-M
XLogP7.93
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
The IUPAC name of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate (CID 87095465) is N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate.
What is the SMILES notation for N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
The canonical SMILES for N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate is CCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
The InChIKey is DLYXUXOMJOREBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N2S.CHF3O3S/c1-4-6-8-10-20-30(21-11-9-7-5-2)26-14-12-24(13-15-26)27-16-17-28(31-27)25-18-22-29(3)23-19-25;2-1(3,4)8(5,6)7/h12-19,22-23H,4-11,20-21H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate has a molecular weight of 584.77 g/mol, XLogP of 7.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate is sourced from PubChem (CID 87095465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).