acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine

C29H40N8O8 — CID 6453253

IUPACacetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Cc1cc(/N=N/c2ccc(C)c(/N=N/c3cc(C)c(N)cc3N)c2)c(N)cc1N
InChIInChI=1S/C21H24N8.4C2H4O2/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;4*1-2(3)4/h4-10H,22-25H2,1-3H3;4*1H3,(H,3,4)/b28-26+,29-27+;;;;
InChIKeyFHTYZLJLLRARLR-IEQNAMPHSA-N
MW628.69 g/mol
LogP6.14
Rot. Bonds4

About acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine

acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine (PubChem CID 6453253) has the molecular formula C29H40N8O8 and a molecular weight of 628.69 g/mol. Its IUPAC name is acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine.

Molecular Properties

Compound Nameacetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine
PubChem CID6453253
Molecular FormulaC29H40N8O8
Molecular Weight628.69 g/mol
Exact Mass628.30
IUPAC Nameacetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Cc1cc(/N=N/c2ccc(C)c(/N=N/c3cc(C)c(N)cc3N)c2)c(N)cc1N
InChIInChI=1S/C21H24N8.4C2H4O2/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;4*1-2(3)4/h4-10H,22-25H2,1-3H3;4*1H3,(H,3,4)/b28-26+,29-27+;;;;
InChIKeyFHTYZLJLLRARLR-IEQNAMPHSA-N
XLogP6.14
TPSA302.72 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 56.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine
CID 20545497
4,5-dimethyl-2-phenyldiazenylaniline
CID 88743909
[4-[(4-amino-2,5-dimethylphenyl)diazenyl]phenyl]methanol
CID 121277010
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
1-[5-[(3-acetyl-4-aminophenyl)diazenyl]-2-aminophenyl]ethanone
CID 134604009
4-[[4-[(4-methoxy-2-methylphenyl)diazenyl]-3-methylphenyl]diazenyl]-2,5-dimethylaniline
CID 148790382
5-amino-4-[(4-chlorophenyl)diazenyl]-2-methylphenol
CID 135689336
2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline
CID 21343265
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
CID 137221161
CID 137221161
4-[(2-methoxy-4-methylphenyl)diazenyl]-6-methylbenzene-1,3-diamine
CID 58654539
3-N,3-N,4-trimethyl-6-phenyldiazenylbenzene-1,3-diamine
CID 21040348

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine?
The IUPAC name of acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine (CID 6453253) is acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine.
What is the SMILES notation for acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine?
The canonical SMILES for acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Cc1cc(/N=N/c2ccc(C)c(/N=N/c3cc(C)c(N)cc3N)c2)c(N)cc1N.
What is the InChIKey of acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine?
The InChIKey is FHTYZLJLLRARLR-IEQNAMPHSA-N. The full InChI is InChI=1S/C21H24N8.4C2H4O2/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;4*1-2(3)4/h4-10H,22-25H2,1-3H3;4*1H3,(H,3,4)/b28-26+,29-27+;;;;.
What are the key properties of acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine?
acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine has a molecular weight of 628.69 g/mol, XLogP of 6.14, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine is sourced from PubChem (CID 6453253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).