(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide

C16H22N5O+ — CID 6896439

IUPAC(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide
SMILESCOc1ccc(N/N=C(/C#N)C(N)=[N+]2CCCCCC2)cc1
InChIInChI=1S/C16H21N5O/c1-22-14-8-6-13(7-9-14)19-20-15(12-17)16(18)21-10-4-2-3-5-11-21/h6-9H,2-5,10-11H2,1H3,(H2,18,19)/p+1
InChIKeyHHEQQAALSSKJRM-UHFFFAOYSA-O
MW300.39 g/mol
LogP1.93
Rot. Bonds4

About (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide

(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide (PubChem CID 6896439) has the molecular formula C16H22N5O+ and a molecular weight of 300.39 g/mol. Its IUPAC name is (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide
PubChem CID6896439
Molecular FormulaC16H22N5O+
Molecular Weight300.39 g/mol
Exact Mass300.18
IUPAC Name(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide
SMILESCOc1ccc(N/N=C(/C#N)C(N)=[N+]2CCCCCC2)cc1
InChIInChI=1S/C16H21N5O/c1-22-14-8-6-13(7-9-14)19-20-15(12-17)16(18)21-10-4-2-3-5-11-21/h6-9H,2-5,10-11H2,1H3,(H2,18,19)/p+1
InChIKeyHHEQQAALSSKJRM-UHFFFAOYSA-O
XLogP1.93
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide (CID 6896439) is (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide is COc1ccc(N/N=C(/C#N)C(N)=[N+]2CCCCCC2)cc1.
What is the InChIKey of (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide?
The InChIKey is HHEQQAALSSKJRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N5O/c1-22-14-8-6-13(7-9-14)19-20-15(12-17)16(18)21-10-4-2-3-5-11-21/h6-9H,2-5,10-11H2,1H3,(H2,18,19)/p+1.
What are the key properties of (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide?
(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide has a molecular weight of 300.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide is sourced from PubChem (CID 6896439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).