4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride

C18H28Cl4N4O5 — CID 159599607

IUPAC4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride
SMILESCCOC(=O)OC(=O)OCC.Cl.Cl.Cl.Cl.Nc1ccc(-c2ccc(N)c(N)c2)cc1N
InChIInChI=1S/C12H14N4.C6H10O5.4ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;1-3-9-5(7)11-6(8)10-4-2;;;;/h1-6H,13-16H2;3-4H2,1-2H3;4*1H
InChIKeyIZHVVDXAOHDFKU-UHFFFAOYSA-N
MW522.26 g/mol
LogP4.69
Rot. Bonds3

About 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride

4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride (PubChem CID 159599607) has the molecular formula C18H28Cl4N4O5 and a molecular weight of 522.26 g/mol. Its IUPAC name is 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride.

Molecular Properties

Compound Name4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride
PubChem CID159599607
Molecular FormulaC18H28Cl4N4O5
Molecular Weight522.26 g/mol
Exact Mass520.08
IUPAC Name4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride
SMILESCCOC(=O)OC(=O)OCC.Cl.Cl.Cl.Cl.Nc1ccc(-c2ccc(N)c(N)c2)cc1N
InChIInChI=1S/C12H14N4.C6H10O5.4ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;1-3-9-5(7)11-6(8)10-4-2;;;;/h1-6H,13-16H2;3-4H2,1-2H3;4*1H
InChIKeyIZHVVDXAOHDFKU-UHFFFAOYSA-N
XLogP4.69
TPSA165.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.26
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethoxycarbonyl 2-aminonaphthalene-1-carboxylate
CID 174719613
ethyl N-[(3,4-diaminophenyl)methyl]carbamate
CID 130366044
2-ethoxycarbonyloxyethyl ethyl carbonate;1,4-xylene
CID 20503523
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 68972161
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethoxycarbonyl 2-amino-2-oxoacetate
CID 174250262
4-phenylbenzene-1,2-diamine;dihydrochloride
CID 53439687

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride?
The IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride (CID 159599607) is 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride.
What is the SMILES notation for 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride?
The canonical SMILES for 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride is CCOC(=O)OC(=O)OCC.Cl.Cl.Cl.Cl.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.
What is the InChIKey of 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride?
The InChIKey is IZHVVDXAOHDFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.C6H10O5.4ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;1-3-9-5(7)11-6(8)10-4-2;;;;/h1-6H,13-16H2;3-4H2,1-2H3;4*1H.
What are the key properties of 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride?
4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride has a molecular weight of 522.26 g/mol, XLogP of 4.69, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride is sourced from PubChem (CID 159599607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).