4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride

C21H29ClN6O2 — CID 87949445

IUPAC4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride
SMILESNc1ccc(OCCCn2cc[n+](CCCOc3ccc(N)cc3N)c2)c(N)c1.[Cl-]
InChIInChI=1S/C21H29N6O2.ClH/c22-16-3-5-20(18(24)13-16)28-11-1-7-26-9-10-27(15-26)8-2-12-29-21-6-4-17(23)14-19(21)25;/h3-6,9-10,13-15H,1-2,7-8,11-12,22-25H2;1H/q+1;/p-1
InChIKeyOGHCUIUKAWIRSU-UHFFFAOYSA-M
MW432.96 g/mol
LogP-0.95
Rot. Bonds10

About 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride

4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride (PubChem CID 87949445) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride.

Molecular Properties

Compound Name4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride
PubChem CID87949445
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride
SMILESNc1ccc(OCCCn2cc[n+](CCCOc3ccc(N)cc3N)c2)c(N)c1.[Cl-]
InChIInChI=1S/C21H29N6O2.ClH/c22-16-3-5-20(18(24)13-16)28-11-1-7-26-9-10-27(15-26)8-2-12-29-21-6-4-17(23)14-19(21)25;/h3-6,9-10,13-15H,1-2,7-8,11-12,22-25H2;1H/q+1;/p-1
InChIKeyOGHCUIUKAWIRSU-UHFFFAOYSA-M
XLogP-0.95
TPSA131.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium
CID 102047689
2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine
CID 87456420
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
1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium
CID 132509484
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081
1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
CID 169209881
1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
CID 90022369

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride?
The IUPAC name of 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride (CID 87949445) is 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride.
What is the SMILES notation for 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride?
The canonical SMILES for 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride is Nc1ccc(OCCCn2cc[n+](CCCOc3ccc(N)cc3N)c2)c(N)c1.[Cl-].
What is the InChIKey of 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride?
The InChIKey is OGHCUIUKAWIRSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29N6O2.ClH/c22-16-3-5-20(18(24)13-16)28-11-1-7-26-9-10-27(15-26)8-2-12-29-21-6-4-17(23)14-19(21)25;/h3-6,9-10,13-15H,1-2,7-8,11-12,22-25H2;1H/q+1;/p-1.
What are the key properties of 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride?
4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride has a molecular weight of 432.96 g/mol, XLogP of -0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride is sourced from PubChem (CID 87949445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).