2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline

C25H22N5O3+ — CID 163467105

IUPAC2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH][nH+]2)c1
InChIInChI=1S/C25H21N5O3/c1-2-7-24-19(5-1)8-9-20(26-24)16-32-22-12-10-21(11-13-22)31-15-18-4-3-6-23(14-18)33-17-25-27-29-30-28-25/h1-14H,15-17H2,(H,27,28,29,30)/p+1
InChIKeyBTNKCEIKEDQJMC-UHFFFAOYSA-O
MW440.48 g/mol
LogP3.90
Rot. Bonds9

About 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline

2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 163467105) has the molecular formula C25H22N5O3+ and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID163467105
Molecular FormulaC25H22N5O3+
Molecular Weight440.48 g/mol
Exact Mass440.17
IUPAC Name2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESc1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH][nH+]2)c1
InChIInChI=1S/C25H21N5O3/c1-2-7-24-19(5-1)8-9-20(26-24)16-32-22-12-10-21(11-13-22)31-15-18-4-3-6-23(14-18)33-17-25-27-29-30-28-25/h1-14H,15-17H2,(H,27,28,29,30)/p+1
InChIKeyBTNKCEIKEDQJMC-UHFFFAOYSA-O
XLogP3.90
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline with MolForge

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Related Compounds

2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
2-[[3-[[3-methyl-2-(2H-tetrazol-5-yl)-1-benzothiophen-5-yl]oxymethyl]phenoxy]methyl]quinoline
CID 14995293
2-[(3-hexylphenoxy)methyl]quinoline
CID 14349142
2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 22615953
2-[[4-[[3-[1-(2H-tetrazol-5-yl)ethoxy]phenyl]methyl]phenoxy]methyl]quinoline
CID 19856224
2-[[3-[[2-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995154
2-[[2-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 173254790
2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750527
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (CID 163467105) is 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH][nH+]2)c1.
What is the InChIKey of 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is BTNKCEIKEDQJMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N5O3/c1-2-7-24-19(5-1)8-9-20(26-24)16-32-22-12-10-21(11-13-22)31-15-18-4-3-6-23(14-18)33-17-25-27-29-30-28-25/h1-14H,15-17H2,(H,27,28,29,30)/p+1.
What are the key properties of 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 440.48 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 163467105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).