4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide

C24H24IN3 — CID 18527614

IUPAC4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc2c(ccc3c2ccc(/C=C/c2ccc(N(C)C)cc2)[n+]3C)n1.[I-]
InChIInChI=1S/C24H24N3.HI/c1-17-5-13-21-22-14-12-20(27(4)24(22)16-15-23(21)25-17)11-8-18-6-9-19(10-7-18)26(2)3;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyPQCDBHKAXUDPCZ-UHFFFAOYSA-M
MW481.38 g/mol
LogP1.76
Rot. Bonds3

About 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 18527614) has the molecular formula C24H24IN3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID18527614
Molecular FormulaC24H24IN3
Molecular Weight481.38 g/mol
Exact Mass481.10
IUPAC Name4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc2c(ccc3c2ccc(/C=C/c2ccc(N(C)C)cc2)[n+]3C)n1.[I-]
InChIInChI=1S/C24H24N3.HI/c1-17-5-13-21-22-14-12-20(27(4)24(22)16-15-23(21)25-17)11-8-18-6-9-19(10-7-18)26(2)3;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyPQCDBHKAXUDPCZ-UHFFFAOYSA-M
XLogP1.76
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.76
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1,7-dimethylpyrido[2,3-g]quinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 6295789
2-[(E)-2-[4-[1-[4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]phenyl]-2,2-diphenylethenyl]phenyl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 175926944
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 4088723
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethyl-4-[2-[1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium-2-yl]ethenyl]aniline
CID 176732569
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246
4-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-4-yl]ethenyl]-N,N-dimethylaniline
CID 7085505

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide (CID 18527614) is 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide is Cc1ccc2c(ccc3c2ccc(/C=C/c2ccc(N(C)C)cc2)[n+]3C)n1.[I-].
What is the InChIKey of 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is PQCDBHKAXUDPCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N3.HI/c1-17-5-13-21-22-14-12-20(27(4)24(22)16-15-23(21)25-17)11-8-18-6-9-19(10-7-18)26(2)3;/h5-16H,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 481.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 18527614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).