N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride

C22H26Cl4N4 — CID 21100447

IUPACN'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
SMILESCl.Cl.NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H24Cl2N4.2ClH/c23-17-8-5-16(6-9-17)7-12-21-27-20-11-10-18(24)15-19(20)22(28-21)26-14-4-2-1-3-13-25;;/h5-12,15H,1-4,13-14,25H2,(H,26,27,28);2*1H/b12-7+;;
InChIKeyCQESXXHAQXVICP-CURPJKDSSA-N
MW488.29 g/mol
LogP6.88
Rot. Bonds9

About N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride

N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride (PubChem CID 21100447) has the molecular formula C22H26Cl4N4 and a molecular weight of 488.29 g/mol. Its IUPAC name is N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
PubChem CID21100447
Molecular FormulaC22H26Cl4N4
Molecular Weight488.29 g/mol
Exact Mass486.09
IUPAC NameN'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
SMILESCl.Cl.NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H24Cl2N4.2ClH/c23-17-8-5-16(6-9-17)7-12-21-27-20-11-10-18(24)15-19(20)22(28-21)26-14-4-2-1-3-13-25;;/h5-12,15H,1-4,13-14,25H2,(H,26,27,28);2*1H/b12-7+;;
InChIKeyCQESXXHAQXVICP-CURPJKDSSA-N
XLogP6.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride?
The IUPAC name of N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride (CID 21100447) is N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride.
What is the SMILES notation for N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride?
The canonical SMILES for N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride is Cl.Cl.NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride?
The InChIKey is CQESXXHAQXVICP-CURPJKDSSA-N. The full InChI is InChI=1S/C22H24Cl2N4.2ClH/c23-17-8-5-16(6-9-17)7-12-21-27-20-11-10-18(24)15-19(20)22(28-21)26-14-4-2-1-3-13-25;;/h5-12,15H,1-4,13-14,25H2,(H,26,27,28);2*1H/b12-7+;;.
What are the key properties of N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride?
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride has a molecular weight of 488.29 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride is sourced from PubChem (CID 21100447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).