4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride

C25H31Br2Cl3N4 — CID 17386273

IUPAC4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(Br)c(Br)c2)nc2c(Cl)cccc12.Cl.Cl
InChIInChI=1S/C25H29Br2ClN4.2ClH/c1-4-32(5-2)15-7-8-17(3)29-25-19-9-6-10-22(28)24(19)30-23(31-25)14-12-18-11-13-20(26)21(27)16-18;;/h6,9-14,16-17H,4-5,7-8,15H2,1-3H3,(H,29,30,31);2*1H/b14-12+;;
InChIKeyUQPZUYPQMCPDNW-QHXCTMFKSA-N
MW653.72 g/mol
LogP8.74
Rot. Bonds10

About 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride

4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride (PubChem CID 17386273) has the molecular formula C25H31Br2Cl3N4 and a molecular weight of 653.72 g/mol. Its IUPAC name is 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
PubChem CID17386273
Molecular FormulaC25H31Br2Cl3N4
Molecular Weight653.72 g/mol
Exact Mass650.00
IUPAC Name4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(Br)c(Br)c2)nc2c(Cl)cccc12.Cl.Cl
InChIInChI=1S/C25H29Br2ClN4.2ClH/c1-4-32(5-2)15-7-8-17(3)29-25-19-9-6-10-22(28)24(19)30-23(31-25)14-12-18-11-13-20(26)21(27)16-18;;/h6,9-14,16-17H,4-5,7-8,15H2,1-3H3,(H,29,30,31);2*1H/b14-12+;;
InChIKeyUQPZUYPQMCPDNW-QHXCTMFKSA-N
XLogP8.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride (CID 17386273) is 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride is CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(Br)c(Br)c2)nc2c(Cl)cccc12.Cl.Cl.
What is the InChIKey of 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The InChIKey is UQPZUYPQMCPDNW-QHXCTMFKSA-N. The full InChI is InChI=1S/C25H29Br2ClN4.2ClH/c1-4-32(5-2)15-7-8-17(3)29-25-19-9-6-10-22(28)24(19)30-23(31-25)14-12-18-11-13-20(26)21(27)16-18;;/h6,9-14,16-17H,4-5,7-8,15H2,1-3H3,(H,29,30,31);2*1H/b14-12+;;.
What are the key properties of 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride has a molecular weight of 653.72 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 17386273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).