trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium

C41H65N7O6P+ — CID 102341217

IUPACtrimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium
SMILESCCCCCCCCCCCCCCOP(=O)(NCC[N+](C)(C)C)OCCCn1cc(CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)nn1
InChIInChI=1S/C41H65N7O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-53-55(51,42-23-27-48(2,3)4)54-29-18-24-46-32-34(43-44-46)33-47-40(49)36-20-17-19-35-38(45-25-30-52-31-26-45)22-21-37(39(35)36)41(47)50/h17,19-22,32H,5-16,18,23-31,33H2,1-4H3,(H,42,51)/q+1
InChIKeySQMRPACWYJVQLI-UHFFFAOYSA-N
MW782.99 g/mol
LogP7.59
Rot. Bonds26

About trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium

trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium (PubChem CID 102341217) has the molecular formula C41H65N7O6P+ and a molecular weight of 782.99 g/mol. Its IUPAC name is trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium
PubChem CID102341217
Molecular FormulaC41H65N7O6P+
Molecular Weight782.99 g/mol
Exact Mass782.47
IUPAC Nametrimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium
SMILESCCCCCCCCCCCCCCOP(=O)(NCC[N+](C)(C)C)OCCCn1cc(CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)nn1
InChIInChI=1S/C41H65N7O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-53-55(51,42-23-27-48(2,3)4)54-29-18-24-46-32-34(43-44-46)33-47-40(49)36-20-17-19-35-38(45-25-30-52-31-26-45)22-21-37(39(35)36)41(47)50/h17,19-22,32H,5-16,18,23-31,33H2,1-4H3,(H,42,51)/q+1
InChIKeySQMRPACWYJVQLI-UHFFFAOYSA-N
XLogP7.59
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium (CID 102341217) is trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium is CCCCCCCCCCCCCCOP(=O)(NCC[N+](C)(C)C)OCCCn1cc(CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)nn1.
What is the InChIKey of trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium?
The InChIKey is SQMRPACWYJVQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N7O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-53-55(51,42-23-27-48(2,3)4)54-29-18-24-46-32-34(43-44-46)33-47-40(49)36-20-17-19-35-38(45-25-30-52-31-26-45)22-21-37(39(35)36)41(47)50/h17,19-22,32H,5-16,18,23-31,33H2,1-4H3,(H,42,51)/q+1.
What are the key properties of trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium?
trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium has a molecular weight of 782.99 g/mol, XLogP of 7.59, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium is sourced from PubChem (CID 102341217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).