2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide

C26H28IN3 — CID 155548597

IUPAC2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
SMILESCC1CCN(c2cc(/C=C/c3c[nH]c4ccccc34)[n+](C)c3ccccc23)CC1.[I-]
InChIInChI=1S/C26H27N3.HI/c1-19-13-15-29(16-14-19)26-17-21(28(2)25-10-6-4-8-23(25)26)12-11-20-18-27-24-9-5-3-7-22(20)24;/h3-12,17-19H,13-16H2,1-2H3;1H
InChIKeyCSYILRMQVCKHAM-UHFFFAOYSA-N
MW509.44 g/mol
LogP2.56
Rot. Bonds3

About 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide

2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide (PubChem CID 155548597) has the molecular formula C26H28IN3 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
PubChem CID155548597
Molecular FormulaC26H28IN3
Molecular Weight509.44 g/mol
Exact Mass509.13
IUPAC Name2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
SMILESCC1CCN(c2cc(/C=C/c3c[nH]c4ccccc34)[n+](C)c3ccccc23)CC1.[I-]
InChIInChI=1S/C26H27N3.HI/c1-19-13-15-29(16-14-19)26-17-21(28(2)25-10-6-4-8-23(25)26)12-11-20-18-27-24-9-5-3-7-22(20)24;/h3-12,17-19H,13-16H2,1-2H3;1H
InChIKeyCSYILRMQVCKHAM-UHFFFAOYSA-N
XLogP2.56
TPSA22.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide (CID 155548597) is 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide is CC1CCN(c2cc(/C=C/c3c[nH]c4ccccc34)[n+](C)c3ccccc23)CC1.[I-].
What is the InChIKey of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide?
The InChIKey is CSYILRMQVCKHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3.HI/c1-19-13-15-29(16-14-19)26-17-21(28(2)25-10-6-4-8-23(25)26)12-11-20-18-27-24-9-5-3-7-22(20)24;/h3-12,17-19H,13-16H2,1-2H3;1H.
What are the key properties of 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide?
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide has a molecular weight of 509.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide is sourced from PubChem (CID 155548597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).