[4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

C23H25ClN2O7 — CID 159070165

IUPAC[4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)OC(CC(=O)O)=C2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H24N2O3.ClHO4/c1-24(2)19-9-5-16(6-10-19)18-13-21(15-23(26)27)28-22(14-18)17-7-11-20(12-8-17)25(3)4;2-1(3,4)5/h5-14H,15H2,1-4H3;(H,2,3,4,5)
InChIKeyJZNVDZLQKWZAAX-UHFFFAOYSA-N
MW476.91 g/mol
LogP-1.14
Rot. Bonds4

About [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

[4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 159070165) has the molecular formula C23H25ClN2O7 and a molecular weight of 476.91 g/mol. Its IUPAC name is [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID159070165
Molecular FormulaC23H25ClN2O7
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Name[4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)OC(CC(=O)O)=C2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H24N2O3.ClHO4/c1-24(2)19-9-5-16(6-10-19)18-13-21(15-23(26)27)28-22(14-18)17-7-11-20(12-8-17)25(3)4;2-1(3,4)5/h5-14H,15H2,1-4H3;(H,2,3,4,5)
InChIKeyJZNVDZLQKWZAAX-UHFFFAOYSA-N
XLogP-1.14
TPSA145.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 161367279
[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 13350773
[4-[4,6-bis[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(4-(dimethylamino)benzaldehyde)
CID 54349576
2-[4-[4-(dimethylamino)phenyl]phenyl]acetic acid
CID 39226143
[4-[1-[4-(dimethylamino)phenyl]-2-(4,6-diphenylpyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3092824
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 139768892
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 74895298
[4-[6-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)selenopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 10508252
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid
CID 21447391

Frequently Asked Questions

What is the IUPAC name of [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The IUPAC name of [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 159070165) is [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)OC(CC(=O)O)=C2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is JZNVDZLQKWZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3.ClHO4/c1-24(2)19-9-5-16(6-10-19)18-13-21(15-23(26)27)28-22(14-18)17-7-11-20(12-8-17)25(3)4;2-1(3,4)5/h5-14H,15H2,1-4H3;(H,2,3,4,5).
What are the key properties of [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 476.91 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(carboxymethyl)-4-[4-(dimethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 159070165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).