[2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

C25H29ClN4O5 — CID 6916270

IUPAC[2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N/NC(=O)C[N+](C)(C)C)cc1C.[Cl-]
InChIInChI=1S/C25H28N4O5.ClH/c1-15-6-7-18(10-16(15)2)26-25(33)21(27-28-23(31)14-29(3,4)5)11-17-12-24(32)34-22-13-19(30)8-9-20(17)22;/h6-10,12-13H,11,14H2,1-5H3,(H2-,26,28,30,31,32,33);1H
InChIKeyBVQLLIZDPVGQOA-UHFFFAOYSA-N
MW500.98 g/mol
LogP-0.52
Rot. Bonds7

About [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

[2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 6916270) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID6916270
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Name[2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N/NC(=O)C[N+](C)(C)C)cc1C.[Cl-]
InChIInChI=1S/C25H28N4O5.ClH/c1-15-6-7-18(10-16(15)2)26-25(33)21(27-28-23(31)14-29(3,4)5)11-17-12-24(32)34-22-13-19(30)8-9-20(17)22;/h6-10,12-13H,11,14H2,1-5H3,(H2-,26,28,30,31,32,33);1H
InChIKeyBVQLLIZDPVGQOA-UHFFFAOYSA-N
XLogP-0.52
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 6916270) is [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is Cc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N/NC(=O)C[N+](C)(C)C)cc1C.[Cl-].
What is the InChIKey of [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is BVQLLIZDPVGQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5.ClH/c1-15-6-7-18(10-16(15)2)26-25(33)21(27-28-23(31)14-29(3,4)5)11-17-12-24(32)34-22-13-19(30)8-9-20(17)22;/h6-10,12-13H,11,14H2,1-5H3,(H2-,26,28,30,31,32,33);1H.
What are the key properties of [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 500.98 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 6916270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).