1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide

C24H23BrN6O8 — CID 131665374

IUPAC1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(N/N=C(\C[n+]2ccc(/C([O-])=N/CCO)cc2)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N6O8.BrH/c31-10-7-25-24(32)16-5-8-28(9-6-16)15-20(17-1-4-22-23(13-17)38-12-11-37-22)27-26-19-3-2-18(29(33)34)14-21(19)30(35)36;/h1-6,8-9,13-14,26,31H,7,10-12,15H2;1H/b27-20+;
InChIKeyUZMLWBACKNRMPQ-PQAWYCKWSA-N
MW603.39 g/mol
LogP1.76
Rot. Bonds10

About 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide

1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide (PubChem CID 131665374) has the molecular formula C24H23BrN6O8 and a molecular weight of 603.39 g/mol. Its IUPAC name is 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide.

Molecular Properties

Compound Name1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide
PubChem CID131665374
Molecular FormulaC24H23BrN6O8
Molecular Weight603.39 g/mol
Exact Mass602.08
IUPAC Name1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(N/N=C(\C[n+]2ccc(/C([O-])=N/CCO)cc2)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N6O8.BrH/c31-10-7-25-24(32)16-5-8-28(9-6-16)15-20(17-1-4-22-23(13-17)38-12-11-37-22)27-26-19-3-2-18(29(33)34)14-21(19)30(35)36;/h1-6,8-9,13-14,26,31H,7,10-12,15H2;1H/b27-20+;
InChIKeyUZMLWBACKNRMPQ-PQAWYCKWSA-N
XLogP1.76
TPSA188.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide with MolForge

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Related Compounds

N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline
CID 21203663
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 45045292
N-[(E)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 45045290
N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 6048573
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245
2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide
CID 126960733
N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 6090370
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide?
The IUPAC name of 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide (CID 131665374) is 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide.
What is the SMILES notation for 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide?
The canonical SMILES for 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide is Br.O=[N+]([O-])c1ccc(N/N=C(\C[n+]2ccc(/C([O-])=N/CCO)cc2)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide?
The InChIKey is UZMLWBACKNRMPQ-PQAWYCKWSA-N. The full InChI is InChI=1S/C24H22N6O8.BrH/c31-10-7-25-24(32)16-5-8-28(9-6-16)15-20(17-1-4-22-23(13-17)38-12-11-37-22)27-26-19-3-2-18(29(33)34)14-21(19)30(35)36;/h1-6,8-9,13-14,26,31H,7,10-12,15H2;1H/b27-20+;.
What are the key properties of 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide?
1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide has a molecular weight of 603.39 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide is sourced from PubChem (CID 131665374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).