N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine

C28H26N3O+ — CID 135537970

IUPACN-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine
SMILESCC(C)(C)c1ccc(-c2cc(=NNc3ccc4ccccc4[nH+]3)c3ccccc3o2)cc1
InChIInChI=1S/C28H25N3O/c1-28(2,3)21-15-12-20(13-16-21)26-18-24(22-9-5-7-11-25(22)32-26)30-31-27-17-14-19-8-4-6-10-23(19)29-27/h4-18H,1-3H3,(H,29,31)/p+1
InChIKeyRZNVLUXQJHKZIU-UHFFFAOYSA-O
MW420.54 g/mol
LogP6.29
Rot. Bonds3

About N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine

N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine (PubChem CID 135537970) has the molecular formula C28H26N3O+ and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine.

Molecular Properties

Compound NameN-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine
PubChem CID135537970
Molecular FormulaC28H26N3O+
Molecular Weight420.54 g/mol
Exact Mass420.21
IUPAC NameN-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine
SMILESCC(C)(C)c1ccc(-c2cc(=NNc3ccc4ccccc4[nH+]3)c3ccccc3o2)cc1
InChIInChI=1S/C28H25N3O/c1-28(2,3)21-15-12-20(13-16-21)26-18-24(22-9-5-7-11-25(22)32-26)30-31-27-17-14-19-8-4-6-10-23(19)29-27/h4-18H,1-3H3,(H,29,31)/p+1
InChIKeyRZNVLUXQJHKZIU-UHFFFAOYSA-O
XLogP6.29
TPSA51.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-(4-tert-butylphenyl)-7-methylchromen-4-ylidene]amino]quinolin-2-amine
CID 6018983
N-[(Z)-[2-(4-tert-butylphenyl)-7-methylchromen-4-ylidene]amino]aniline
CID 7730745
N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine
CID 135459149
4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
CID 135615069
2,6-bis(4-tert-butylphenyl)furo[2,3-f][1]benzofuran
CID 102326421
7-bromo-2-(4-tert-butylphenyl)benzo[e][1]benzofuran
CID 132507585
2-(4-methoxyphenyl)-N-pyrrol-1-ylchromen-4-imine
CID 2325646
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
N-[(Z)-[2-(4-methoxyphenyl)-6,7-dimethylchromen-4-ylidene]amino]aniline
CID 7730775
4-(1-benzofuran-2-yl)-N-ethylaniline
CID 54143610
N-[(E)-[2-(4-chlorophenyl)-7-methylchromen-4-ylidene]amino]-4,6-dimethylpyrimidin-2-amine
CID 6300670
6-(1-benzofuran-2-yl)-N-(4-tert-butylphenyl)-N-(4-methylphenyl)naphthalen-2-amine
CID 171422549

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine?
The IUPAC name of N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine (CID 135537970) is N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine.
What is the SMILES notation for N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine?
The canonical SMILES for N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine is CC(C)(C)c1ccc(-c2cc(=NNc3ccc4ccccc4[nH+]3)c3ccccc3o2)cc1.
What is the InChIKey of N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine?
The InChIKey is RZNVLUXQJHKZIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N3O/c1-28(2,3)21-15-12-20(13-16-21)26-18-24(22-9-5-7-11-25(22)32-26)30-31-27-17-14-19-8-4-6-10-23(19)29-27/h4-18H,1-3H3,(H,29,31)/p+1.
What are the key properties of N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine?
N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine has a molecular weight of 420.54 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-tert-butylphenyl)chromen-4-ylidene]amino]quinolin-1-ium-2-amine is sourced from PubChem (CID 135537970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).