[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate

C16H16Cl2N3O3+ — CID 135748892

IUPAC[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
SMILESNC(=NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1cccc[nH+]1
InChIInChI=1S/C16H15Cl2N3O3/c17-11-6-7-14(12(18)10-11)23-9-3-5-15(22)24-21-16(19)13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9H2,(H2,19,21)/p+1
InChIKeyPNQCPIOPGWASOW-UHFFFAOYSA-O
MW369.23 g/mol
LogP2.83
Rot. Bonds7

About [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 135748892) has the molecular formula C16H16Cl2N3O3+ and a molecular weight of 369.23 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID135748892
Molecular FormulaC16H16Cl2N3O3+
Molecular Weight369.23 g/mol
Exact Mass368.06
IUPAC Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
SMILESNC(=NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1cccc[nH+]1
InChIInChI=1S/C16H15Cl2N3O3/c17-11-6-7-14(12(18)10-11)23-9-3-5-15(22)24-21-16(19)13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9H2,(H2,19,21)/p+1
InChIKeyPNQCPIOPGWASOW-UHFFFAOYSA-O
XLogP2.83
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 2961086
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate
CID 135443260
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
CID 19184255
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione
CID 59520440
2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
4-(2,4-dichlorophenoxy)-N',N'-diphenylbutanehydrazide
CID 2227481
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate (CID 135748892) is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate is NC(=NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1cccc[nH+]1.
What is the InChIKey of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is PNQCPIOPGWASOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15Cl2N3O3/c17-11-6-7-14(12(18)10-11)23-9-3-5-15(22)24-21-16(19)13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9H2,(H2,19,21)/p+1.
What are the key properties of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 369.23 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 135748892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).