[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate

C18H16N3O2+ — CID 135491630

IUPAC[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate
SMILESNC(=NOC(=O)Cc1cccc2ccccc12)c1cccc[nH+]1
InChIInChI=1S/C18H15N3O2/c19-18(16-10-3-4-11-20-16)21-23-17(22)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H2,19,21)/p+1
InChIKeyIGVLOTPRMWREFK-UHFFFAOYSA-O
MW306.35 g/mol
LogP2.06
Rot. Bonds4

About [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate (PubChem CID 135491630) has the molecular formula C18H16N3O2+ and a molecular weight of 306.35 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate
PubChem CID135491630
Molecular FormulaC18H16N3O2+
Molecular Weight306.35 g/mol
Exact Mass306.12
IUPAC Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate
SMILESNC(=NOC(=O)Cc1cccc2ccccc12)c1cccc[nH+]1
InChIInChI=1S/C18H15N3O2/c19-18(16-10-3-4-11-20-16)21-23-17(22)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H2,19,21)/p+1
InChIKeyIGVLOTPRMWREFK-UHFFFAOYSA-O
XLogP2.06
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-(2-naphthalen-1-ylacetyl)oxypropyl 2-naphthalen-1-ylacetate
CID 7503589
(2-methoxyphenyl) 2-naphthalen-1-ylacetate
CID 836864
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate
CID 2225601
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468783
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
formyl 2-naphthalen-1-ylacetate
CID 57137392
(2-amino-2-oxo-1-phenylethyl) 2-naphthalen-1-ylacetate
CID 16595235
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
[2-(2-fluorophenyl)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782971
1-naphthalen-1-ylbutan-2-one
CID 4564544

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate?
The IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate (CID 135491630) is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate?
The canonical SMILES for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate is NC(=NOC(=O)Cc1cccc2ccccc12)c1cccc[nH+]1.
What is the InChIKey of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate?
The InChIKey is IGVLOTPRMWREFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O2/c19-18(16-10-3-4-11-20-16)21-23-17(22)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H2,19,21)/p+1.
What are the key properties of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate?
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate has a molecular weight of 306.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 135491630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).