N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide

C16H17IN2O — CID 171377091

IUPACN-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide
SMILESCC(=O)N=C1C=CC(=CC=C2C=CN(C)C=C2)C=C1.I
InChIInChI=1S/C16H16N2O.HI/c1-13(19)17-16-7-5-14(6-8-16)3-4-15-9-11-18(2)12-10-15;/h3-12H,1-2H3;1H/b14-3-,17-16+;
InChIKeyAGUMEGBGJGQVLP-UJMYPQIOSA-N
MW380.23 g/mol
LogP3.54
Rot. Bonds1

About N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide

N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide (PubChem CID 171377091) has the molecular formula C16H17IN2O and a molecular weight of 380.23 g/mol. Its IUPAC name is N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide
PubChem CID171377091
Molecular FormulaC16H17IN2O
Molecular Weight380.23 g/mol
Exact Mass380.04
IUPAC NameN-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide
SMILESCC(=O)N=C1C=CC(=CC=C2C=CN(C)C=C2)C=C1.I
InChIInChI=1S/C16H16N2O.HI/c1-13(19)17-16-7-5-14(6-8-16)3-4-15-9-11-18(2)12-10-15;/h3-12H,1-2H3;1H/b14-3-,17-16+;
InChIKeyAGUMEGBGJGQVLP-UJMYPQIOSA-N
XLogP3.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,4-Benzodiazepin-4-yl)ethanone
CID 66671349
ethane;1-methyl-4-(5-methyl-4H-pyridin-4-id-2-yl)pyridin-2-one;yttrium
CID 172336145
Acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
CID 100945645
N-[3,5-dimethyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]acetamide
CID 101358952
N-[4-[(2Z)-2-(1-methyl-2-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 124295823
N-[4-[(2E)-2-(1-methyl-2-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 124295824
N-[4-[2-(1-ethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 124295901
N-[4-[(2Z)-2-(1-prop-2-enyl-2-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 126419248
N-[4-[(2E)-2-(1-prop-2-enyl-2-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 126419249
N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 171377092

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide (CID 171377091) is N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide is CC(=O)N=C1C=CC(=CC=C2C=CN(C)C=C2)C=C1.I.
What is the InChIKey of N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide?
The InChIKey is AGUMEGBGJGQVLP-UJMYPQIOSA-N. The full InChI is InChI=1S/C16H16N2O.HI/c1-13(19)17-16-7-5-14(6-8-16)3-4-15-9-11-18(2)12-10-15;/h3-12H,1-2H3;1H/b14-3-,17-16+;.
What are the key properties of N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide?
N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide has a molecular weight of 380.23 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide is sourced from PubChem (CID 171377091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).