tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide

C32H46I2N3PS — CID 72793653

IUPACtributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide
SMILESCCCC[P+](CCCC)(CCCC)CCCN1C=C/C(=C\c2nc3c(ccc[n+]3C)s2)c2ccccc21.[I-].[I-]
InChIInChI=1S/C32H46N3PS.2HI/c1-5-8-22-36(23-9-6-2,24-10-7-3)25-14-20-35-21-18-27(28-15-11-12-16-29(28)35)26-31-33-32-30(37-31)17-13-19-34(32)4;;/h11-13,15-19,21,26H,5-10,14,20,22-25H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyDJIWDNBZTUEQHC-UHFFFAOYSA-L
MW789.59 g/mol
LogP2.81
Rot. Bonds14

About tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide

tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide (PubChem CID 72793653) has the molecular formula C32H46I2N3PS and a molecular weight of 789.59 g/mol. Its IUPAC name is tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide.

Molecular Properties

Compound Nametributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide
PubChem CID72793653
Molecular FormulaC32H46I2N3PS
Molecular Weight789.59 g/mol
Exact Mass789.12
IUPAC Nametributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide
SMILESCCCC[P+](CCCC)(CCCC)CCCN1C=C/C(=C\c2nc3c(ccc[n+]3C)s2)c2ccccc21.[I-].[I-]
InChIInChI=1S/C32H46N3PS.2HI/c1-5-8-22-36(23-9-6-2,24-10-7-3)25-14-20-35-21-18-27(28-15-11-12-16-29(28)35)26-31-33-32-30(37-31)17-13-19-34(32)4;;/h11-13,15-19,21,26H,5-10,14,20,22-25H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyDJIWDNBZTUEQHC-UHFFFAOYSA-L
XLogP2.81
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.59
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide?
The IUPAC name of tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide (CID 72793653) is tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide.
What is the SMILES notation for tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide?
The canonical SMILES for tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide is CCCC[P+](CCCC)(CCCC)CCCN1C=C/C(=C\c2nc3c(ccc[n+]3C)s2)c2ccccc21.[I-].[I-].
What is the InChIKey of tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide?
The InChIKey is DJIWDNBZTUEQHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H46N3PS.2HI/c1-5-8-22-36(23-9-6-2,24-10-7-3)25-14-20-35-21-18-27(28-15-11-12-16-29(28)35)26-31-33-32-30(37-31)17-13-19-34(32)4;;/h11-13,15-19,21,26H,5-10,14,20,22-25H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide?
tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide has a molecular weight of 789.59 g/mol, XLogP of 2.81, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide is sourced from PubChem (CID 72793653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).