4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C26H31BrClN3 — CID 74943744

IUPAC4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(C=Cc2ccccc2Br)nc2cc(Cl)ccc12
InChIInChI=1S/C26H31BrClN3/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)27)30-25-17-21(28)13-15-23(25)26/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30)
InChIKeyPXFGXSOLHMGXCU-UHFFFAOYSA-N
MW500.91 g/mol
LogP7.74
Rot. Bonds10

About 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 74943744) has the molecular formula C26H31BrClN3 and a molecular weight of 500.91 g/mol. Its IUPAC name is 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID74943744
Molecular FormulaC26H31BrClN3
Molecular Weight500.91 g/mol
Exact Mass499.14
IUPAC Name4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(C=Cc2ccccc2Br)nc2cc(Cl)ccc12
InChIInChI=1S/C26H31BrClN3/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)27)30-25-17-21(28)13-15-23(25)26/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30)
InChIKeyPXFGXSOLHMGXCU-UHFFFAOYSA-N
XLogP7.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 74943744) is 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1cc(C=Cc2ccccc2Br)nc2cc(Cl)ccc12.
What is the InChIKey of 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is PXFGXSOLHMGXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN3/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)27)30-25-17-21(28)13-15-23(25)26/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30).
What are the key properties of 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 500.91 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-bromophenyl)ethenyl]-7-chloroquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 74943744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).