(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium

C18H21N4O5+ — CID 9058127

IUPAC(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
SMILESCOc1ccc(C(=O)Oc2ccc(/C=[NH+]/N=C(N)N)cc2OC)cc1OC
InChIInChI=1S/C18H20N4O5/c1-24-13-7-5-12(9-16(13)26-3)17(23)27-14-6-4-11(8-15(14)25-2)10-21-22-18(19)20/h4-10H,1-3H3,(H4,19,20,22)/p+1/b21-10+
InChIKeyIVIZLCDPXCISKV-UFFVCSGVSA-O
MW373.39 g/mol
LogP-0.38
Rot. Bonds7

About (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium

(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium (PubChem CID 9058127) has the molecular formula C18H21N4O5+ and a molecular weight of 373.39 g/mol. Its IUPAC name is (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium.

Molecular Properties

Compound Name(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
PubChem CID9058127
Molecular FormulaC18H21N4O5+
Molecular Weight373.39 g/mol
Exact Mass373.15
IUPAC Name(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
SMILESCOc1ccc(C(=O)Oc2ccc(/C=[NH+]/N=C(N)N)cc2OC)cc1OC
InChIInChI=1S/C18H20N4O5/c1-24-13-7-5-12(9-16(13)26-3)17(23)27-14-6-4-11(8-15(14)25-2)10-21-22-18(19)20/h4-10H,1-3H3,(H4,19,20,22)/p+1/b21-10+
InChIKeyIVIZLCDPXCISKV-UFFVCSGVSA-O
XLogP-0.38
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-(diaminomethylideneamino)-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]azanium
CID 11935947
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
[4-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6114254
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 9012674
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566

Frequently Asked Questions

What is the IUPAC name of (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium?
The IUPAC name of (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium (CID 9058127) is (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium.
What is the SMILES notation for (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium?
The canonical SMILES for (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium is COc1ccc(C(=O)Oc2ccc(/C=[NH+]/N=C(N)N)cc2OC)cc1OC.
What is the InChIKey of (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium?
The InChIKey is IVIZLCDPXCISKV-UFFVCSGVSA-O. The full InChI is InChI=1S/C18H20N4O5/c1-24-13-7-5-12(9-16(13)26-3)17(23)27-14-6-4-11(8-15(14)25-2)10-21-22-18(19)20/h4-10H,1-3H3,(H4,19,20,22)/p+1/b21-10+.
What are the key properties of (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium?
(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium has a molecular weight of 373.39 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium is sourced from PubChem (CID 9058127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).