2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione

C34H45BrN8O2 — CID 72945539

IUPAC2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1
InChIInChI=1S/C34H45BrN8O2/c1-3-5-7-9-11-13-20-40-22-26(36-38-40)24-42(25-27-23-41(39-37-27)21-14-12-10-8-6-4-2)43-33(44)29-17-15-16-28-31(35)19-18-30(32(28)29)34(43)45/h15-19,22-23H,3-14,20-21,24-25H2,1-2H3
InChIKeyGTMNWBKFVHLSDR-UHFFFAOYSA-N
MW677.69 g/mol
LogP7.72
Rot. Bonds19

About 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione

2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione (PubChem CID 72945539) has the molecular formula C34H45BrN8O2 and a molecular weight of 677.69 g/mol. Its IUPAC name is 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione
PubChem CID72945539
Molecular FormulaC34H45BrN8O2
Molecular Weight677.69 g/mol
Exact Mass676.28
IUPAC Name2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1
InChIInChI=1S/C34H45BrN8O2/c1-3-5-7-9-11-13-20-40-22-26(36-38-40)24-42(25-27-23-41(39-37-27)21-14-12-10-8-6-4-2)43-33(44)29-17-15-16-28-31(35)19-18-30(32(28)29)34(43)45/h15-19,22-23H,3-14,20-21,24-25H2,1-2H3
InChIKeyGTMNWBKFVHLSDR-UHFFFAOYSA-N
XLogP7.72
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione (CID 72945539) is 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione is CCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1.
What is the InChIKey of 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione?
The InChIKey is GTMNWBKFVHLSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45BrN8O2/c1-3-5-7-9-11-13-20-40-22-26(36-38-40)24-42(25-27-23-41(39-37-27)21-14-12-10-8-6-4-2)43-33(44)29-17-15-16-28-31(35)19-18-30(32(28)29)34(43)45/h15-19,22-23H,3-14,20-21,24-25H2,1-2H3.
What are the key properties of 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione?
2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione has a molecular weight of 677.69 g/mol, XLogP of 7.72, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(1-octyltriazol-4-yl)methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 72945539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).