dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)

C50H36Li2N10O6 — CID 139620443

IUPACdilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)
SMILESCCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Li+].[Li+]
InChIInChI=1S/2C25H19N5O3.2Li/c2*1-2-20-23(22(25(31)32)19-9-5-6-10-21(19)26-20)33-16-13-11-15(12-14-16)17-7-3-4-8-18(17)24-27-29-30-28-24;;/h2*3-14H,2H2,1H3,(H,31,32)(H,27,28,29,30);;/q;;2*+1/p-2
InChIKeySDCCRVPDUBFLNB-UHFFFAOYSA-L
MW886.78 g/mol
LogP1.61
Rot. Bonds12

About dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)

dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate) (PubChem CID 139620443) has the molecular formula C50H36Li2N10O6 and a molecular weight of 886.78 g/mol. Its IUPAC name is dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate).

Molecular Properties

Compound Namedilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)
PubChem CID139620443
Molecular FormulaC50H36Li2N10O6
Molecular Weight886.78 g/mol
Exact Mass886.31
IUPAC Namedilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)
SMILESCCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Li+].[Li+]
InChIInChI=1S/2C25H19N5O3.2Li/c2*1-2-20-23(22(25(31)32)19-9-5-6-10-21(19)26-20)33-16-13-11-15(12-14-16)17-7-3-4-8-18(17)24-27-29-30-28-24;;/h2*3-14H,2H2,1H3,(H,31,32)(H,27,28,29,30);;/q;;2*+1/p-2
InChIKeySDCCRVPDUBFLNB-UHFFFAOYSA-L
XLogP1.61
TPSA233.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.78
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
CID 23298239
[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
CID 57303571
ethyl 6-ethyl-5-methoxy-2-methyl-4-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 174296805
2,6-diethyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 57197947
6-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814451
[6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone
CID 54140911
2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
CID 14950487
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
2-ethyl-7-methoxy-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
CID 10435012
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
CID 57022245

Frequently Asked Questions

What is the IUPAC name of dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)?
The IUPAC name of dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate) (CID 139620443) is dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate).
What is the SMILES notation for dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)?
The canonical SMILES for dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate) is CCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Li+].[Li+].
What is the InChIKey of dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)?
The InChIKey is SDCCRVPDUBFLNB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H19N5O3.2Li/c2*1-2-20-23(22(25(31)32)19-9-5-6-10-21(19)26-20)33-16-13-11-15(12-14-16)17-7-3-4-8-18(17)24-27-29-30-28-24;;/h2*3-14H,2H2,1H3,(H,31,32)(H,27,28,29,30);;/q;;2*+1/p-2.
What are the key properties of dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate)?
dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate) has a molecular weight of 886.78 g/mol, XLogP of 1.61, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis(2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate) is sourced from PubChem (CID 139620443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).