trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium

C22H26N4O4+2 — CID 56669738

IUPACtrimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium
SMILESC[N+](C)(C)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(C)C)C3=O
InChIInChI=1S/C22H26N4O4/c1-25(2,3)11-23-19(27)13-7-9-15-18-16(10-8-14(17(13)18)20(23)28)22(30)24(21(15)29)12-26(4,5)6/h7-10H,11-12H2,1-6H3/q+2
InChIKeyQRLXPVBTBCFNEK-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.36
Rot. Bonds4

About trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium

trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium (PubChem CID 56669738) has the molecular formula C22H26N4O4+2 and a molecular weight of 410.47 g/mol. Its IUPAC name is trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium
PubChem CID56669738
Molecular FormulaC22H26N4O4+2
Molecular Weight410.47 g/mol
Exact Mass410.19
IUPAC Nametrimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium
SMILESC[N+](C)(C)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(C)C)C3=O
InChIInChI=1S/C22H26N4O4/c1-25(2,3)11-23-19(27)13-7-9-15-18-16(10-8-14(17(13)18)20(23)28)22(30)24(21(15)29)12-26(4,5)6/h7-10H,11-12H2,1-6H3/q+2
InChIKeyQRLXPVBTBCFNEK-UHFFFAOYSA-N
XLogP1.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium?
The IUPAC name of trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium (CID 56669738) is trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium.
What is the SMILES notation for trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium?
The canonical SMILES for trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium is C[N+](C)(C)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(C)C)C3=O.
What is the InChIKey of trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium?
The InChIKey is QRLXPVBTBCFNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-25(2,3)11-23-19(27)13-7-9-15-18-16(10-8-14(17(13)18)20(23)28)22(30)24(21(15)29)12-26(4,5)6/h7-10H,11-12H2,1-6H3/q+2.
What are the key properties of trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium?
trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium has a molecular weight of 410.47 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[5,7,12,14-tetraoxo-13-[(trimethylazaniumyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]azanium is sourced from PubChem (CID 56669738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).