N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline

C26H32N3+ — CID 176732569

IUPACN,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline
SMILESCC1CCN(c2cc(C=Cc3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1
InChIInChI=1S/C26H32N3/c1-20-15-17-29(18-16-20)26-19-23(28(4)25-8-6-5-7-24(25)26)14-11-21-9-12-22(13-10-21)27(2)3/h5-14,19-20H,15-18H2,1-4H3/q+1
InChIKeyZCMIMYXLBATOBI-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.14
Rot. Bonds4

About N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline

N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline (PubChem CID 176732569) has the molecular formula C26H32N3+ and a molecular weight of 386.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline
PubChem CID176732569
Molecular FormulaC26H32N3+
Molecular Weight386.56 g/mol
Exact Mass386.26
IUPAC NameN,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline
SMILESCC1CCN(c2cc(C=Cc3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1
InChIInChI=1S/C26H32N3/c1-20-15-17-29(18-16-20)26-19-23(28(4)25-8-6-5-7-24(25)26)14-11-21-9-12-22(13-10-21)27(2)3/h5-14,19-20H,15-18H2,1-4H3/q+1
InChIKeyZCMIMYXLBATOBI-UHFFFAOYSA-N
XLogP5.14
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline (CID 176732569) is N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline is CC1CCN(c2cc(C=Cc3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1.
What is the InChIKey of N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline?
The InChIKey is ZCMIMYXLBATOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3/c1-20-15-17-29(18-16-20)26-19-23(28(4)25-8-6-5-7-24(25)26)14-11-21-9-12-22(13-10-21)27(2)3/h5-14,19-20H,15-18H2,1-4H3/q+1.
What are the key properties of N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline has a molecular weight of 386.56 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 176732569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).