3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium

C22H23N2O+ — CID 102472285

IUPAC3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium
SMILES[NH3+]CCC/N=C/C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C22H22N2O/c23-13-7-14-24-15-12-18-16-21(19-8-3-1-4-9-19)25-22(17-18)20-10-5-2-6-11-20/h1-6,8-12,15-17H,7,13-14,23H2/p+1/b24-15+
InChIKeyNBSSVWCGASSFLY-BUVRLJJBSA-O
MW331.44 g/mol
LogP3.73
Rot. Bonds6

About 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium

3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium (PubChem CID 102472285) has the molecular formula C22H23N2O+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium.

Molecular Properties

Compound Name3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium
PubChem CID102472285
Molecular FormulaC22H23N2O+
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium
SMILES[NH3+]CCC/N=C/C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C22H22N2O/c23-13-7-14-24-15-12-18-16-21(19-8-3-1-4-9-19)25-22(17-18)20-10-5-2-6-11-20/h1-6,8-12,15-17H,7,13-14,23H2/p+1/b24-15+
InChIKeyNBSSVWCGASSFLY-BUVRLJJBSA-O
XLogP3.73
TPSA49.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
CID 132537167
[2-(2,6-diphenylpyran-4-ylidene)-1-methoxyethylidene]tungsten
CID 11786839
4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enylidene]-2,6-diphenylpyran
CID 59052965
1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 132537168
4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
CID 139796304
4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
CID 74042276
(2E)-2-pentylidene-5-phenylfuran-3-one
CID 177397277
2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
CID 135819073
2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
CID 137192754
2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 91744793
2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
CID 4917768
4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate
CID 88753999

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium?
The IUPAC name of 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium (CID 102472285) is 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium.
What is the SMILES notation for 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium?
The canonical SMILES for 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium is [NH3+]CCC/N=C/C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.
What is the InChIKey of 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium?
The InChIKey is NBSSVWCGASSFLY-BUVRLJJBSA-O. The full InChI is InChI=1S/C22H22N2O/c23-13-7-14-24-15-12-18-16-21(19-8-3-1-4-9-19)25-22(17-18)20-10-5-2-6-11-20/h1-6,8-12,15-17H,7,13-14,23H2/p+1/b24-15+.
What are the key properties of 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium?
3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium has a molecular weight of 331.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium is sourced from PubChem (CID 102472285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).