bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride

C32H50Cl6N6O3 — CID 173280314

IUPACbis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1ccc(OCCNCCCCCn2ccnc2)cc1.Clc1ccc(OCCNCCCCCn2ccnc2)cc1.O
InChIInChI=1S/2C16H22ClN3O.4ClH.H2O/c2*17-15-4-6-16(7-5-15)21-13-10-18-8-2-1-3-11-20-12-9-19-14-20;;;;;/h2*4-7,9,12,14,18H,1-3,8,10-11,13H2;4*1H;1H2
InChIKeyTZWRWJNNBZZCSG-UHFFFAOYSA-N
MW779.51 g/mol
LogP7.61
Rot. Bonds20

About bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride

bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride (PubChem CID 173280314) has the molecular formula C32H50Cl6N6O3 and a molecular weight of 779.51 g/mol. Its IUPAC name is bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
PubChem CID173280314
Molecular FormulaC32H50Cl6N6O3
Molecular Weight779.51 g/mol
Exact Mass776.21
IUPAC Namebis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1ccc(OCCNCCCCCn2ccnc2)cc1.Clc1ccc(OCCNCCCCCn2ccnc2)cc1.O
InChIInChI=1S/2C16H22ClN3O.4ClH.H2O/c2*17-15-4-6-16(7-5-15)21-13-10-18-8-2-1-3-11-20-12-9-19-14-20;;;;;/h2*4-7,9,12,14,18H,1-3,8,10-11,13H2;4*1H;1H2
InChIKeyTZWRWJNNBZZCSG-UHFFFAOYSA-N
XLogP7.61
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.51
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride
CID 70213779
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 18349593
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
N-[2-(4-chlorophenoxy)ethyl]-3-imidazol-1-yl-N-methylpropan-1-amine
CID 18349582
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 61462949
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
1-[6-(4-chloro-2-methylphenoxy)hexyl]imidazole;hydrochloride
CID 18921924
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea
CID 73351094

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride?
The IUPAC name of bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride (CID 173280314) is bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.Clc1ccc(OCCNCCCCCn2ccnc2)cc1.Clc1ccc(OCCNCCCCCn2ccnc2)cc1.O.
What is the InChIKey of bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride?
The InChIKey is TZWRWJNNBZZCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22ClN3O.4ClH.H2O/c2*17-15-4-6-16(7-5-15)21-13-10-18-8-2-1-3-11-20-12-9-19-14-20;;;;;/h2*4-7,9,12,14,18H,1-3,8,10-11,13H2;4*1H;1H2.
What are the key properties of bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride?
bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride has a molecular weight of 779.51 g/mol, XLogP of 7.61, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride is sourced from PubChem (CID 173280314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).