1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium

C47H56N8S2+4 — CID 123163117

IUPAC1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium
SMILESCC(C[N+](C)(C)CCCN1C=CC(=Cc2nc3c(ccc[n+]3C)s2)c2ccccc21)[N+](C)(C)CCCN1C=CC(=Cc2nc3c(ccc[n+]3C)s2)c2ccccc21
InChIInChI=1S/C47H56N8S2/c1-35(55(6,7)31-15-27-53-29-23-37(39-17-9-11-19-41(39)53)33-45-49-47-43(57-45)21-13-25-51(47)3)34-54(4,5)30-14-26-52-28-22-36(38-16-8-10-18-40(38)52)32-44-48-46-42(56-44)20-12-24-50(46)2/h8-13,16-25,28-29,32-33,35H,14-15,26-27,30-31,34H2,1-7H3/q+4
InChIKeyQLKFDRQOFIQAQL-UHFFFAOYSA-N
MW797.16 g/mol
LogP8.33
Rot. Bonds13

About 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium

1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium (PubChem CID 123163117) has the molecular formula C47H56N8S2+4 and a molecular weight of 797.16 g/mol. Its IUPAC name is 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium.

Molecular Properties

Compound Name1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium
PubChem CID123163117
Molecular FormulaC47H56N8S2+4
Molecular Weight797.16 g/mol
Exact Mass796.40
IUPAC Name1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium
SMILESCC(C[N+](C)(C)CCCN1C=CC(=Cc2nc3c(ccc[n+]3C)s2)c2ccccc21)[N+](C)(C)CCCN1C=CC(=Cc2nc3c(ccc[n+]3C)s2)c2ccccc21
InChIInChI=1S/C47H56N8S2/c1-35(55(6,7)31-15-27-53-29-23-37(39-17-9-11-19-41(39)53)33-45-49-47-43(57-45)21-13-25-51(47)3)34-54(4,5)30-14-26-52-28-22-36(38-16-8-10-18-40(38)52)32-44-48-46-42(56-44)20-12-24-50(46)2/h8-13,16-25,28-29,32-33,35H,14-15,26-27,30-31,34H2,1-7H3/q+4
InChIKeyQLKFDRQOFIQAQL-UHFFFAOYSA-N
XLogP8.33
TPSA40.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.16
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?
The IUPAC name of 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium (CID 123163117) is 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium.
What is the SMILES notation for 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?
The canonical SMILES for 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium is CC(C[N+](C)(C)CCCN1C=CC(=Cc2nc3c(ccc[n+]3C)s2)c2ccccc21)[N+](C)(C)CCCN1C=CC(=Cc2nc3c(ccc[n+]3C)s2)c2ccccc21.
What is the InChIKey of 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?
The InChIKey is QLKFDRQOFIQAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N8S2/c1-35(55(6,7)31-15-27-53-29-23-37(39-17-9-11-19-41(39)53)33-45-49-47-43(57-45)21-13-25-51(47)3)34-54(4,5)30-14-26-52-28-22-36(38-16-8-10-18-40(38)52)32-44-48-46-42(56-44)20-12-24-50(46)2/h8-13,16-25,28-29,32-33,35H,14-15,26-27,30-31,34H2,1-7H3/q+4.
What are the key properties of 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?
1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium has a molecular weight of 797.16 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propan-2-yl-dimethyl-[3-[4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium is sourced from PubChem (CID 123163117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).