2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine

C21H29N6O2+ — CID 87456420

IUPAC2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine
SMILESCn1c[n+](CCCOc2cc(N)ccc2N)cc1CCOc1cc(N)ccc1N
InChIInChI=1S/C21H29N6O2/c1-26-14-27(8-2-9-28-20-11-15(22)3-5-18(20)24)13-17(26)7-10-29-21-12-16(23)4-6-19(21)25/h3-6,11-14H,2,7-10,22-25H2,1H3/q+1
InChIKeyMVLUFIUBHJOABU-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.73
Rot. Bonds9

About 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine

2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine (PubChem CID 87456420) has the molecular formula C21H29N6O2+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine
PubChem CID87456420
Molecular FormulaC21H29N6O2+
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine
SMILESCn1c[n+](CCCOc2cc(N)ccc2N)cc1CCOc1cc(N)ccc1N
InChIInChI=1S/C21H29N6O2/c1-26-14-27(8-2-9-28-20-11-15(22)3-5-18(20)24)13-17(26)7-10-29-21-12-16(23)4-6-19(21)25/h3-6,11-14H,2,7-10,22-25H2,1H3/q+1
InChIKeyMVLUFIUBHJOABU-UHFFFAOYSA-N
XLogP1.73
TPSA131.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.73
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

2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride
CID 173211304
4-[3-[3-[3-(2,4-diaminophenoxy)propyl]imidazol-3-ium-1-yl]propoxy]benzene-1,3-diamine chloride
CID 87949445
2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine
CID 176909469
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 103009202
2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
CID 140675039
2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
CID 70541504
2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate
CID 70009436
3-(3-fluoropropoxy)-4-methylaniline
CID 81107122
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine?
The IUPAC name of 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine (CID 87456420) is 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine?
The canonical SMILES for 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine is Cn1c[n+](CCCOc2cc(N)ccc2N)cc1CCOc1cc(N)ccc1N.
What is the InChIKey of 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine?
The InChIKey is MVLUFIUBHJOABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N6O2/c1-26-14-27(8-2-9-28-20-11-15(22)3-5-18(20)24)13-17(26)7-10-29-21-12-16(23)4-6-19(21)25/h3-6,11-14H,2,7-10,22-25H2,1H3/q+1.
What are the key properties of 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine?
2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine has a molecular weight of 397.50 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine is sourced from PubChem (CID 87456420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).