(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile

C27H34N3O+ — CID 162641041

IUPAC(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile
SMILESCCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1
InChIInChI=1S/C27H34N3O/c1-5-8-9-10-15-29-16-13-22(14-17-29)25(20-28)26-18-21(4)24-12-11-23(19-27(24)31-26)30(6-2)7-3/h11-14,16-19H,5-10,15H2,1-4H3/q+1
InChIKeyGFDJNDLXXANLFT-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.13
Rot. Bonds9

About (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile

(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile (PubChem CID 162641041) has the molecular formula C27H34N3O+ and a molecular weight of 416.59 g/mol. Its IUPAC name is (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile
PubChem CID162641041
Molecular FormulaC27H34N3O+
Molecular Weight416.59 g/mol
Exact Mass416.27
IUPAC Name(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile
SMILESCCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1
InChIInChI=1S/C27H34N3O/c1-5-8-9-10-15-29-16-13-22(14-17-29)25(20-28)26-18-21(4)24-12-11-23(19-27(24)31-26)30(6-2)7-3/h11-14,16-19H,5-10,15H2,1-4H3/q+1
InChIKeyGFDJNDLXXANLFT-UHFFFAOYSA-N
XLogP6.13
TPSA40.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile?
The IUPAC name of (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile (CID 162641041) is (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile.
What is the SMILES notation for (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile?
The canonical SMILES for (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile is CCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1.
What is the InChIKey of (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile?
The InChIKey is GFDJNDLXXANLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N3O/c1-5-8-9-10-15-29-16-13-22(14-17-29)25(20-28)26-18-21(4)24-12-11-23(19-27(24)31-26)30(6-2)7-3/h11-14,16-19H,5-10,15H2,1-4H3/q+1.
What are the key properties of (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile?
(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile has a molecular weight of 416.59 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile is sourced from PubChem (CID 162641041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).