sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline

C54H47N12NaO2 — CID 23706021

IUPACsodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline
SMILESCCCCc1nc2cccnc2n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1.CCCCc1nc2cccnc2n1Cc1ccc2nc(-c3ccccc3C(=O)[O-])ccc2c1.[Na+]
InChIInChI=1S/C27H24N8.C27H24N4O2.Na/c1-2-3-10-25-30-24-9-6-15-28-27(24)35(25)17-18-11-13-22-19(16-18)12-14-23(29-22)20-7-4-5-8-21(20)26-31-33-34-32-26;1-2-3-10-25-30-24-9-6-15-28-26(24)31(25)17-18-11-13-22-19(16-18)12-14-23(29-22)20-7-4-5-8-21(20)27(32)33;/h4-9,11-16H,2-3,10,17H2,1H3,(H,31,32,33,34);4-9,11-16H,2-3,10,17H2,1H3,(H,32,33);/q;;+1/p-1
InChIKeyHFBDTMVYTRNCOB-UHFFFAOYSA-M
MW919.04 g/mol
LogP6.62
Rot. Bonds14

About sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline

sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline (PubChem CID 23706021) has the molecular formula C54H47N12NaO2 and a molecular weight of 919.04 g/mol. Its IUPAC name is sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline.

Molecular Properties

Compound Namesodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline
PubChem CID23706021
Molecular FormulaC54H47N12NaO2
Molecular Weight919.04 g/mol
Exact Mass918.38
IUPAC Namesodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline
SMILESCCCCc1nc2cccnc2n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1.CCCCc1nc2cccnc2n1Cc1ccc2nc(-c3ccccc3C(=O)[O-])ccc2c1.[Na+]
InChIInChI=1S/C27H24N8.C27H24N4O2.Na/c1-2-3-10-25-30-24-9-6-15-28-27(24)35(25)17-18-11-13-22-19(16-18)12-14-23(29-22)20-7-4-5-8-21(20)26-31-33-34-32-26;1-2-3-10-25-30-24-9-6-15-28-26(24)31(25)17-18-11-13-22-19(16-18)12-14-23(29-22)20-7-4-5-8-21(20)27(32)33;/h4-9,11-16H,2-3,10,17H2,1H3,(H,31,32,33,34);4-9,11-16H,2-3,10,17H2,1H3,(H,32,33);/q;;+1/p-1
InChIKeyHFBDTMVYTRNCOB-UHFFFAOYSA-M
XLogP6.62
TPSA181.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.04
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline?
The IUPAC name of sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline (CID 23706021) is sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline.
What is the SMILES notation for sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline?
The canonical SMILES for sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline is CCCCc1nc2cccnc2n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1.CCCCc1nc2cccnc2n1Cc1ccc2nc(-c3ccccc3C(=O)[O-])ccc2c1.[Na+].
What is the InChIKey of sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline?
The InChIKey is HFBDTMVYTRNCOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N8.C27H24N4O2.Na/c1-2-3-10-25-30-24-9-6-15-28-27(24)35(25)17-18-11-13-22-19(16-18)12-14-23(29-22)20-7-4-5-8-21(20)26-31-33-34-32-26;1-2-3-10-25-30-24-9-6-15-28-26(24)31(25)17-18-11-13-22-19(16-18)12-14-23(29-22)20-7-4-5-8-21(20)27(32)33;/h4-9,11-16H,2-3,10,17H2,1H3,(H,31,32,33,34);4-9,11-16H,2-3,10,17H2,1H3,(H,32,33);/q;;+1/p-1.
What are the key properties of sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline?
sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline has a molecular weight of 919.04 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoate;6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]quinoline is sourced from PubChem (CID 23706021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).