3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide

C37H45BrN3O4S2+ — CID 161259340

IUPAC3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide
SMILESBr.C[N+](C)(C)CCCSC(SCCCCCC(=O)ON1C(=O)CCC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H44N3O4S2.BrH/c1-40(2,3)24-14-26-46-37(45-25-13-5-8-21-35(43)44-39-33(41)22-23-34(39)42)36-29-17-9-11-19-31(29)38(27-28-15-6-4-7-16-28)32-20-12-10-18-30(32)36;/h4,6-7,9-12,15-20H,5,8,13-14,21-27H2,1-3H3;1H/q+1;
InChIKeyRJRBALIDHLHAFK-UHFFFAOYSA-N
MW739.82 g/mol
LogP8.36
Rot. Bonds15

About 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide

3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide (PubChem CID 161259340) has the molecular formula C37H45BrN3O4S2+ and a molecular weight of 739.82 g/mol. Its IUPAC name is 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide.

Molecular Properties

Compound Name3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide
PubChem CID161259340
Molecular FormulaC37H45BrN3O4S2+
Molecular Weight739.82 g/mol
Exact Mass738.20
IUPAC Name3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide
SMILESBr.C[N+](C)(C)CCCSC(SCCCCCC(=O)ON1C(=O)CCC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H44N3O4S2.BrH/c1-40(2,3)24-14-26-46-37(45-25-13-5-8-21-35(43)44-39-33(41)22-23-34(39)42)36-29-17-9-11-19-31(29)38(27-28-15-6-4-7-16-28)32-20-12-10-18-30(32)36;/h4,6-7,9-12,15-20H,5,8,13-14,21-27H2,1-3H3;1H/q+1;
InChIKeyRJRBALIDHLHAFK-UHFFFAOYSA-N
XLogP8.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.82
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide?
The IUPAC name of 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide (CID 161259340) is 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide.
What is the SMILES notation for 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide?
The canonical SMILES for 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide is Br.C[N+](C)(C)CCCSC(SCCCCCC(=O)ON1C(=O)CCC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide?
The InChIKey is RJRBALIDHLHAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N3O4S2.BrH/c1-40(2,3)24-14-26-46-37(45-25-13-5-8-21-35(43)44-39-33(41)22-23-34(39)42)36-29-17-9-11-19-31(29)38(27-28-15-6-4-7-16-28)32-20-12-10-18-30(32)36;/h4,6-7,9-12,15-20H,5,8,13-14,21-27H2,1-3H3;1H/q+1;.
What are the key properties of 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide?
3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide has a molecular weight of 739.82 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-benzylacridin-9-ylidene)-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanylmethyl]sulfanylpropyl-trimethylazanium;hydrobromide is sourced from PubChem (CID 161259340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).