(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium

C17H22N5O2+ — CID 135754970

IUPAC(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=[NH+]/N=C(N)N)c2C)cc1
InChIInChI=1S/C17H21N5O2/c1-4-24-16(23)13-5-7-15(8-6-13)22-11(2)9-14(12(22)3)10-20-21-17(18)19/h5-10H,4H2,1-3H3,(H4,18,19,21)/p+1/b20-10+
InChIKeyGMXMKCWUDUAZJC-KEBDBYFISA-O
MW328.40 g/mol
LogP-0.04
Rot. Bonds5

About (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium

(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium (PubChem CID 135754970) has the molecular formula C17H22N5O2+ and a molecular weight of 328.40 g/mol. Its IUPAC name is (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium.

Molecular Properties

Compound Name(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium
PubChem CID135754970
Molecular FormulaC17H22N5O2+
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=[NH+]/N=C(N)N)c2C)cc1
InChIInChI=1S/C17H21N5O2/c1-4-24-16(23)13-5-7-15(8-6-13)22-11(2)9-14(12(22)3)10-20-21-17(18)19/h5-10H,4H2,1-3H3,(H4,18,19,21)/p+1/b20-10+
InChIKeyGMXMKCWUDUAZJC-KEBDBYFISA-O
XLogP-0.04
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973035
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
CID 2280392
ethyl 4-[2,5-dimethyl-3-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
CID 9026025
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 135847271
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
CID 54715391
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193

Frequently Asked Questions

What is the IUPAC name of (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium?
The IUPAC name of (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium (CID 135754970) is (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium.
What is the SMILES notation for (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium?
The canonical SMILES for (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium is CCOC(=O)c1ccc(-n2c(C)cc(/C=[NH+]/N=C(N)N)c2C)cc1.
What is the InChIKey of (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium?
The InChIKey is GMXMKCWUDUAZJC-KEBDBYFISA-O. The full InChI is InChI=1S/C17H21N5O2/c1-4-24-16(23)13-5-7-15(8-6-13)22-11(2)9-14(12(22)3)10-20-21-17(18)19/h5-10H,4H2,1-3H3,(H4,18,19,21)/p+1/b20-10+.
What are the key properties of (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium?
(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium has a molecular weight of 328.40 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium is sourced from PubChem (CID 135754970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).