sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

C24H22N7Na — CID 23668568

IUPACsodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[Na+]
InChIInChI=1S/C24H22N7.Na/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23;/h4-9,11-15H,2-3,10,16H2,1H3;/q-1;+1
InChIKeyYFABTKCYNBWJHS-UHFFFAOYSA-N
MW431.48 g/mol
LogP1.30
Rot. Bonds7

About sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 23668568) has the molecular formula C24H22N7Na and a molecular weight of 431.48 g/mol. Its IUPAC name is sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Namesodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
PubChem CID23668568
Molecular FormulaC24H22N7Na
Molecular Weight431.48 g/mol
Exact Mass431.18
IUPAC Namesodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[Na+]
InChIInChI=1S/C24H22N7.Na/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23;/h4-9,11-15H,2-3,10,16H2,1H3;/q-1;+1
InChIKeyYFABTKCYNBWJHS-UHFFFAOYSA-N
XLogP1.30
TPSA83.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 23668568) is sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[Na+].
What is the InChIKey of sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is YFABTKCYNBWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N7.Na/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23;/h4-9,11-15H,2-3,10,16H2,1H3;/q-1;+1.
What are the key properties of sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 431.48 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 23668568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).