4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine

C21H30N6O2+2 — CID 173277249

IUPAC4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine
SMILESNc1ccc(OCCC[N+]2(CCCOc3ccc(N)cc3N)C=C[NH+]=C2)c(N)c1
InChIInChI=1S/C21H29N6O2/c22-16-3-5-20(18(24)13-16)28-11-1-8-27(10-7-26-15-27)9-2-12-29-21-6-4-17(23)14-19(21)25/h3-7,10,13-15H,1-2,8-9,11-12,22-25H2/q+1/p+1
InChIKeyJXGKHVVGQALWIN-UHFFFAOYSA-O
MW398.51 g/mol
LogP0.66
Rot. Bonds10

About 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine

4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine (PubChem CID 173277249) has the molecular formula C21H30N6O2+2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine
PubChem CID173277249
Molecular FormulaC21H30N6O2+2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine
SMILESNc1ccc(OCCC[N+]2(CCCOc3ccc(N)cc3N)C=C[NH+]=C2)c(N)c1
InChIInChI=1S/C21H29N6O2/c22-16-3-5-20(18(24)13-16)28-11-1-8-27(10-7-26-15-27)9-2-12-29-21-6-4-17(23)14-19(21)25/h3-7,10,13-15H,1-2,8-9,11-12,22-25H2/q+1/p+1
InChIKeyJXGKHVVGQALWIN-UHFFFAOYSA-O
XLogP0.66
TPSA136.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
4-propoxybenzene-1,3-diamine
CID 69462115
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol
CID 70265789
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
CID 57055937
2,3-bis(2,4-diaminophenoxy)propan-1-ol;tetrahydrochloride
CID 20510277
4-[6-[(4-phenylphenyl)methoxy]hexoxy]benzene-1,3-diamine
CID 100979538
4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
CID 158743620

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine?
The IUPAC name of 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine (CID 173277249) is 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine is Nc1ccc(OCCC[N+]2(CCCOc3ccc(N)cc3N)C=C[NH+]=C2)c(N)c1.
What is the InChIKey of 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine?
The InChIKey is JXGKHVVGQALWIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N6O2/c22-16-3-5-20(18(24)13-16)28-11-1-8-27(10-7-26-15-27)9-2-12-29-21-6-4-17(23)14-19(21)25/h3-7,10,13-15H,1-2,8-9,11-12,22-25H2/q+1/p+1.
What are the key properties of 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine?
4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine has a molecular weight of 398.51 g/mol, XLogP of 0.66, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[3-(2,4-diaminophenoxy)propyl]imidazole-1,3-diium-1-yl]propoxy]benzene-1,3-diamine is sourced from PubChem (CID 173277249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).