N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid

C24H22ClN2O4+ — CID 126959042

IUPACN-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid
SMILESC[n+]1c(/C=C/C=C/Nc2ccc3ccccc3c2)ccc2ccccc21.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C24H20N2.ClHO4/c1-26-23(16-14-20-9-4-5-12-24(20)26)11-6-7-17-25-22-15-13-19-8-2-3-10-21(19)18-22;2-1(3,4)5/h2-18H,1H3;(H,2,3,4,5)/p+1
InChIKeyPITISWUHTZQGMH-UHFFFAOYSA-O
MW437.90 g/mol
LogP1.33
Rot. Bonds4

About N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid

N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid (PubChem CID 126959042) has the molecular formula C24H22ClN2O4+ and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid.

Molecular Properties

Compound NameN-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid
PubChem CID126959042
Molecular FormulaC24H22ClN2O4+
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC NameN-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid
SMILESC[n+]1c(/C=C/C=C/Nc2ccc3ccccc3c2)ccc2ccccc21.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C24H20N2.ClHO4/c1-26-23(16-14-20-9-4-5-12-24(20)26)11-6-7-17-25-22-15-13-19-8-2-3-10-21(19)18-22;2-1(3,4)5/h2-18H,1H3;(H,2,3,4,5)/p+1
InChIKeyPITISWUHTZQGMH-UHFFFAOYSA-O
XLogP1.33
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine
CID 5054950
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
CID 58601261
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
CID 72508261
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide
CID 171376903
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
CID 56969497
ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 54461057
(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6509016

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid?
The IUPAC name of N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid (CID 126959042) is N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid.
What is the SMILES notation for N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid?
The canonical SMILES for N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid is C[n+]1c(/C=C/C=C/Nc2ccc3ccccc3c2)ccc2ccccc21.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid?
The InChIKey is PITISWUHTZQGMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2.ClHO4/c1-26-23(16-14-20-9-4-5-12-24(20)26)11-6-7-17-25-22-15-13-19-8-2-3-10-21(19)18-22;2-1(3,4)5/h2-18H,1H3;(H,2,3,4,5)/p+1.
What are the key properties of N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid?
N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid has a molecular weight of 437.90 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid is sourced from PubChem (CID 126959042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).