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

C51H44N9O6+ — CID 91806818

IUPAC2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESCOc1ccc(-[n+]2cnn[nH]2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2ncn[nH]2)c1
InChIInChI=1S/C26H22N4O3.C25H21N5O3/c1-2-7-25-20(5-1)8-9-21(29-25)16-32-23-12-10-22(11-13-23)31-15-19-4-3-6-24(14-19)33-17-26-27-18-28-30-26;1-31-24-12-11-21(30-17-26-28-29-30)14-25(24)33-15-18-5-4-7-22(13-18)32-16-20-10-9-19-6-2-3-8-23(19)27-20/h1-14,18H,15-17H2,(H,27,28,30);2-14,17H,15-16H2,1H3/p+1
InChIKeyIBUKKKYALPZROL-UHFFFAOYSA-O
MW878.97 g/mol
LogP8.89
Rot. Bonds17

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

2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 91806818) has the molecular formula C51H44N9O6+ and a molecular weight of 878.97 g/mol. Its IUPAC name is 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID91806818
Molecular FormulaC51H44N9O6+
Molecular Weight878.97 g/mol
Exact Mass878.34
IUPAC Name2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESCOc1ccc(-[n+]2cnn[nH]2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2ncn[nH]2)c1
InChIInChI=1S/C26H22N4O3.C25H21N5O3/c1-2-7-25-20(5-1)8-9-21(29-25)16-32-23-12-10-22(11-13-23)31-15-19-4-3-6-24(14-19)33-17-26-27-18-28-30-26;1-31-24-12-11-21(30-17-26-28-29-30)14-25(24)33-15-18-5-4-7-22(13-18)32-16-20-10-9-19-6-2-3-8-23(19)27-20/h1-14,18H,15-17H2,(H,27,28,30);2-14,17H,15-16H2,1H3/p+1
InChIKeyIBUKKKYALPZROL-UHFFFAOYSA-O
XLogP8.89
TPSA168.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.97
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6,7-Diethoxy-quinazolin-4-yl)-[3-(1H-[1,2,4]triazol-3-yl)-phenyl]-amine
CID 10215809
2-[7-Methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-5-pyridin-2-yl-1,2,4-triazol-3-amine
CID 127025335
1-(6,7-Dimethoxyquinazolin-4-yl)-n3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1h-1,2,4-triazole-3,5-diamine
CID 24986598
4-[3-[4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]oxy]-6-methoxyquinazolin-7-yl]oxypropyl]morpholine
CID 9847964
4-[3-[4-[[5-(2-fluorophenyl)-1H-pyrazol-3-yl]oxy]-6-methoxyquinazolin-7-yl]oxypropyl]morpholine
CID 9869724
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 91573934
1-(7-(Benzyloxy)-6-methoxyquinazolin-4-yl)-n3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1h-1,2,4-triazole-3,5-diamine
CID 24987306
4-[[5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]methoxy]quinazoline
CID 86578519
6-Methoxy-7-(3-morpholinopropoxy)-4-(5-phenylpyrazol-3-yloxy)quinazoline
CID 9825551
6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-N-(5-phenyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 9911333
4-[3-[6-methoxy-4-[(5-phenyl-1H-pyrazol-3-yl)oxy]quinazolin-7-yl]oxypropyl]morpholine;hydrochloride
CID 17942733
4-(5-(4-Methoxyphenyl)pyrazol-3-ylamino)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazoline hydrochloride
CID 17942745

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline (CID 91806818) is 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is COc1ccc(-[n+]2cnn[nH]2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2ncn[nH]2)c1.
What is the InChIKey of 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is IBUKKKYALPZROL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N4O3.C25H21N5O3/c1-2-7-25-20(5-1)8-9-21(29-25)16-32-23-12-10-22(11-13-23)31-15-19-4-3-6-24(14-19)33-17-26-27-18-28-30-26;1-31-24-12-11-21(30-17-26-28-29-30)14-25(24)33-15-18-5-4-7-22(13-18)32-16-20-10-9-19-6-2-3-8-23(19)27-20/h1-14,18H,15-17H2,(H,27,28,30);2-14,17H,15-16H2,1H3/p+1.
What are the key properties of 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 878.97 g/mol, XLogP of 8.89, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-methoxy-5-(2H-tetrazol-1-ium-1-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 91806818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).