trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium

C26H34N4O4+2 — CID 15401781

IUPACtrimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium
SMILESC[N+](C)(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(C)C)C3=O
InChIInChI=1S/C26H34N4O4/c1-29(2,3)15-7-13-27-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(27)32)26(34)28(25(19)33)14-8-16-30(4,5)6/h9-12H,7-8,13-16H2,1-6H3/q+2
InChIKeyYSMBYNIEQVAJHF-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.22
Rot. Bonds8

About trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium

trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium (PubChem CID 15401781) has the molecular formula C26H34N4O4+2 and a molecular weight of 466.58 g/mol. Its IUPAC name is trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium
PubChem CID15401781
Molecular FormulaC26H34N4O4+2
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nametrimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium
SMILESC[N+](C)(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(C)C)C3=O
InChIInChI=1S/C26H34N4O4/c1-29(2,3)15-7-13-27-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(27)32)26(34)28(25(19)33)14-8-16-30(4,5)6/h9-12H,7-8,13-16H2,1-6H3/q+2
InChIKeyYSMBYNIEQVAJHF-UHFFFAOYSA-N
XLogP2.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.22
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'}

Analyze trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium?
The IUPAC name of trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium (CID 15401781) is trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium?
The canonical SMILES for trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium is C[N+](C)(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(C)C)C3=O.
What is the InChIKey of trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium?
The InChIKey is YSMBYNIEQVAJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-29(2,3)15-7-13-27-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(27)32)26(34)28(25(19)33)14-8-16-30(4,5)6/h9-12H,7-8,13-16H2,1-6H3/q+2.
What are the key properties of trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium?
trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium has a molecular weight of 466.58 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[5,7,12,14-tetraoxo-13-[3-(trimethylazaniumyl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl]azanium is sourced from PubChem (CID 15401781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).