N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride

C23H32Cl2N6 — CID 90664399

IUPACN,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride
SMILESCl.Cl.c1cc(C2=NCCN2)ccc1NCCCCCNc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C23H30N6.2ClH/c1(2-12-24-20-8-4-18(5-9-20)22-26-14-15-27-22)3-13-25-21-10-6-19(7-11-21)23-28-16-17-29-23;;/h4-11,24-25H,1-3,12-17H2,(H,26,27)(H,28,29);2*1H
InChIKeyWKHKGEYTVUZGJB-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.92
Rot. Bonds10

About N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride

N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride (PubChem CID 90664399) has the molecular formula C23H32Cl2N6 and a molecular weight of 463.46 g/mol. Its IUPAC name is N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride
PubChem CID90664399
Molecular FormulaC23H32Cl2N6
Molecular Weight463.46 g/mol
Exact Mass462.21
IUPAC NameN,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride
SMILESCl.Cl.c1cc(C2=NCCN2)ccc1NCCCCCNc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C23H30N6.2ClH/c1(2-12-24-20-8-4-18(5-9-20)22-26-14-15-27-22)3-13-25-21-10-6-19(7-11-21)23-28-16-17-29-23;;/h4-11,24-25H,1-3,12-17H2,(H,26,27)(H,28,29);2*1H
InChIKeyWKHKGEYTVUZGJB-UHFFFAOYSA-N
XLogP3.92
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride?
The IUPAC name of N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride (CID 90664399) is N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride.
What is the SMILES notation for N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride?
The canonical SMILES for N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride is Cl.Cl.c1cc(C2=NCCN2)ccc1NCCCCCNc1ccc(C2=NCCN2)cc1.
What is the InChIKey of N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride?
The InChIKey is WKHKGEYTVUZGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6.2ClH/c1(2-12-24-20-8-4-18(5-9-20)22-26-14-15-27-22)3-13-25-21-10-6-19(7-11-21)23-28-16-17-29-23;;/h4-11,24-25H,1-3,12-17H2,(H,26,27)(H,28,29);2*1H.
What are the key properties of N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride?
N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride has a molecular weight of 463.46 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 90664399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).