diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium

C12H19N4O3+ — CID 7689582

IUPACdiaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium
SMILESCOc1cc(/C(C)=N\[NH+]=C(N)N)cc(OC)c1OC
InChIInChI=1S/C12H18N4O3/c1-7(15-16-12(13)14)8-5-9(17-2)11(19-4)10(6-8)18-3/h5-6H,1-4H3,(H4,13,14,16)/p+1/b15-7-
InChIKeyNAYYSNYMTKYYDZ-CHHVJCJISA-O
MW267.31 g/mol
LogP-1.21
Rot. Bonds5

About diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium

diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium (PubChem CID 7689582) has the molecular formula C12H19N4O3+ and a molecular weight of 267.31 g/mol. Its IUPAC name is diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium.

Molecular Properties

Compound Namediaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium
PubChem CID7689582
Molecular FormulaC12H19N4O3+
Molecular Weight267.31 g/mol
Exact Mass267.15
IUPAC Namediaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium
SMILESCOc1cc(/C(C)=N\[NH+]=C(N)N)cc(OC)c1OC
InChIInChI=1S/C12H18N4O3/c1-7(15-16-12(13)14)8-5-9(17-2)11(19-4)10(6-8)18-3/h5-6H,1-4H3,(H4,13,14,16)/p+1/b15-7-
InChIKeyNAYYSNYMTKYYDZ-CHHVJCJISA-O
XLogP-1.21
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
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'}

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Related Compounds

[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]urea
CID 6003302
2-(3,4,5-trimethoxyphenyl)guanidine
CID 10198427
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
CID 4985798
hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate
CID 155455592
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
[(Z)-1-(furan-2-yl)ethylideneamino] 3,4,5-trimethoxybenzoate
CID 5454853
N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]pyridin-2-amine
CID 4546533
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium?
The IUPAC name of diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium (CID 7689582) is diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium.
What is the SMILES notation for diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium?
The canonical SMILES for diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium is COc1cc(/C(C)=N\[NH+]=C(N)N)cc(OC)c1OC.
What is the InChIKey of diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium?
The InChIKey is NAYYSNYMTKYYDZ-CHHVJCJISA-O. The full InChI is InChI=1S/C12H18N4O3/c1-7(15-16-12(13)14)8-5-9(17-2)11(19-4)10(6-8)18-3/h5-6H,1-4H3,(H4,13,14,16)/p+1/b15-7-.
What are the key properties of diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium?
diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium has a molecular weight of 267.31 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium is sourced from PubChem (CID 7689582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).