2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate

C13H18N6O4 — CID 71966117

IUPAC2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate
SMILESCCOc1ccc(C=N[N+](CCC#N)=C(N)N)cc1.O=[N+]([O-])[O-]
InChIInChI=1S/C13H17N5O.NO3/c1-2-19-12-6-4-11(5-7-12)10-17-18(13(15)16)9-3-8-14;2-1(3)4/h4-7,10H,2-3,9H2,1H3,(H3,15,16);/q;-1/p+1
InChIKeyBDZIZJUKLBCUHQ-UHFFFAOYSA-O
MW322.33 g/mol
LogP0.38
Rot. Bonds6

About 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate

2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate (PubChem CID 71966117) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate.

Molecular Properties

Compound Name2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate
PubChem CID71966117
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate
SMILESCCOc1ccc(C=N[N+](CCC#N)=C(N)N)cc1.O=[N+]([O-])[O-]
InChIInChI=1S/C13H17N5O.NO3/c1-2-19-12-6-4-11(5-7-12)10-17-18(13(15)16)9-3-8-14;2-1(3)4/h4-7,10H,2-3,9H2,1H3,(H3,15,16);/q;-1/p+1
InChIKeyBDZIZJUKLBCUHQ-UHFFFAOYSA-O
XLogP0.38
TPSA166.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate 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

2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 2806400
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
4-ethoxybenzenediazonium nitrate
CID 19702448
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
1-(4-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 3904507
N-(4-ethoxyphenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6187350
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-nitroaniline
CID 6131807
[(4-ethoxyphenyl)methylideneamino] (E)-3-phenylprop-2-enoate
CID 679871
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate?
The IUPAC name of 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate (CID 71966117) is 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate.
What is the SMILES notation for 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate?
The canonical SMILES for 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate is CCOc1ccc(C=N[N+](CCC#N)=C(N)N)cc1.O=[N+]([O-])[O-].
What is the InChIKey of 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate?
The InChIKey is BDZIZJUKLBCUHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N5O.NO3/c1-2-19-12-6-4-11(5-7-12)10-17-18(13(15)16)9-3-8-14;2-1(3)4/h4-7,10H,2-3,9H2,1H3,(H3,15,16);/q;-1/p+1.
What are the key properties of 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate?
2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate has a molecular weight of 322.33 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-(diaminomethylidene)-[(4-ethoxyphenyl)methylideneamino]azanium nitrate is sourced from PubChem (CID 71966117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).