N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide

C22H22IN3 — CID 71818676

IUPACN,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide
SMILESCNc1cc(/C=C/c2c(C)[nH]c3ccccc23)[n+](C)c2ccccc12.[I-]
InChIInChI=1S/C22H21N3.HI/c1-15-17(18-8-4-6-10-20(18)24-15)13-12-16-14-21(23-2)19-9-5-7-11-22(19)25(16)3;/h4-14H,1-3H3,(H,23,24);1H
InChIKeyAGQRAUNUQWVURP-UHFFFAOYSA-N
MW455.34 g/mol
LogP1.67
Rot. Bonds3

About N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide

N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide (PubChem CID 71818676) has the molecular formula C22H22IN3 and a molecular weight of 455.34 g/mol. Its IUPAC name is N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide.

Molecular Properties

Compound NameN,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide
PubChem CID71818676
Molecular FormulaC22H22IN3
Molecular Weight455.34 g/mol
Exact Mass455.09
IUPAC NameN,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide
SMILESCNc1cc(/C=C/c2c(C)[nH]c3ccccc23)[n+](C)c2ccccc12.[I-]
InChIInChI=1S/C22H21N3.HI/c1-15-17(18-8-4-6-10-20(18)24-15)13-12-16-14-21(23-2)19-9-5-7-11-22(19)25(16)3;/h4-14H,1-3H3,(H,23,24);1H
InChIKeyAGQRAUNUQWVURP-UHFFFAOYSA-N
XLogP1.67
TPSA31.70 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
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'}

Analyze N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide with MolForge

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Related Compounds

1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine
CID 73350754
N-methyl-N-[1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-yl]acetamide
CID 71818828
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
CID 45488273
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]methanamine
CID 136786730
N-methyl-2-[(E)-2-methyl-5-(2-methyl-1H-indol-3-yl)pent-4-en-2-yl]aniline
CID 163481075
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
2-methyl-3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 132502200
methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
CID 46499643
4-(methylamino)-1H-quinolin-2-one
CID 23884668
2-[2-(1H-indol-3-yl)ethenyl]-1-methyl-N-(2-piperidin-1-ylethyl)quinolin-1-ium-4-amine
CID 174240183
5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium iodide
CID 71681954
hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
CID 74934976

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide?
The IUPAC name of N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide (CID 71818676) is N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide.
What is the SMILES notation for N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide?
The canonical SMILES for N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide is CNc1cc(/C=C/c2c(C)[nH]c3ccccc23)[n+](C)c2ccccc12.[I-].
What is the InChIKey of N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide?
The InChIKey is AGQRAUNUQWVURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3.HI/c1-15-17(18-8-4-6-10-20(18)24-15)13-12-16-14-21(23-2)19-9-5-7-11-22(19)25(16)3;/h4-14H,1-3H3,(H,23,24);1H.
What are the key properties of N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide?
N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide has a molecular weight of 455.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-amine iodide is sourced from PubChem (CID 71818676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).