2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium

C29H31N4O8+ — CID 88869990

IUPAC2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)C3=O
InChIInChI=1S/C29H31N4O8/c1-33(2,3)16-15-31-28(39)19-10-8-17-24-18(9-11-20(25(19)24)29(31)40)27(38)30(26(17)37)14-6-4-5-7-23(36)41-32-21(34)12-13-22(32)35/h8-11H,4-7,12-16H2,1-3H3/q+1
InChIKeyLZZWTMOCXCKOTG-UHFFFAOYSA-N
MW563.59 g/mol
LogP1.91
Rot. Bonds10

About 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium

2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium (PubChem CID 88869990) has the molecular formula C29H31N4O8+ and a molecular weight of 563.59 g/mol. Its IUPAC name is 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium
PubChem CID88869990
Molecular FormulaC29H31N4O8+
Molecular Weight563.59 g/mol
Exact Mass563.21
IUPAC Name2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)C3=O
InChIInChI=1S/C29H31N4O8/c1-33(2,3)16-15-31-28(39)19-10-8-17-24-18(9-11-20(25(19)24)29(31)40)27(38)30(26(17)37)14-6-4-5-7-23(36)41-32-21(34)12-13-22(32)35/h8-11H,4-7,12-16H2,1-3H3/q+1
InChIKeyLZZWTMOCXCKOTG-UHFFFAOYSA-N
XLogP1.91
TPSA138.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium?
The IUPAC name of 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium (CID 88869990) is 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium?
The canonical SMILES for 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium is C[N+](C)(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)C3=O.
What is the InChIKey of 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium?
The InChIKey is LZZWTMOCXCKOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N4O8/c1-33(2,3)16-15-31-28(39)19-10-8-17-24-18(9-11-20(25(19)24)29(31)40)27(38)30(26(17)37)14-6-4-5-7-23(36)41-32-21(34)12-13-22(32)35/h8-11H,4-7,12-16H2,1-3H3/q+1.
What are the key properties of 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium?
2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium has a molecular weight of 563.59 g/mol, XLogP of 1.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium is sourced from PubChem (CID 88869990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).