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

C24H21N2+ — CID 5054950

IUPACN-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine
SMILESC[n+]1c(C=CC=CNc2cccc3ccccc23)ccc2ccccc21
InChIInChI=1S/C24H20N2/c1-26-21(17-16-20-10-3-5-15-24(20)26)12-6-7-18-25-23-14-8-11-19-9-2-4-13-22(19)23/h2-18H,1H3/p+1
InChIKeyDNQCIQAVKRGCEA-UHFFFAOYSA-O
MW337.45 g/mol
LogP5.46
Rot. Bonds4

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

N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine (PubChem CID 5054950) has the molecular formula C24H21N2+ and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine
PubChem CID5054950
Molecular FormulaC24H21N2+
Molecular Weight337.45 g/mol
Exact Mass337.17
IUPAC NameN-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine
SMILESC[n+]1c(C=CC=CNc2cccc3ccccc23)ccc2ccccc21
InChIInChI=1S/C24H20N2/c1-26-21(17-16-20-10-3-5-15-24(20)26)12-6-7-18-25-23-14-8-11-19-9-2-4-13-22(19)23/h2-18H,1H3/p+1
InChIKeyDNQCIQAVKRGCEA-UHFFFAOYSA-O
XLogP5.46
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.45
LogP ≤ 55.46
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid
CID 126959042
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
N-[(1E,3E,5Z)-4-phenylhepta-1,3,5-trienyl]naphthalen-1-amine
CID 129146030
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
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 56969496

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine?
The IUPAC name of N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine (CID 5054950) is N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine.
What is the SMILES notation for N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine?
The canonical SMILES for N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine is C[n+]1c(C=CC=CNc2cccc3ccccc23)ccc2ccccc21.
What is the InChIKey of N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine?
The InChIKey is DNQCIQAVKRGCEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2/c1-26-21(17-16-20-10-3-5-15-24(20)26)12-6-7-18-25-23-14-8-11-19-9-2-4-13-22(19)23/h2-18H,1H3/p+1.
What are the key properties of N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine?
N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine has a molecular weight of 337.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine is sourced from PubChem (CID 5054950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).