[13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium

C26H34N4O4+2 — CID 56679895

IUPAC[13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(CC)CC)C3=O
InChIInChI=1S/C26H34N4O4/c1-7-29(5,8-2)15-27-23(31)17-11-13-19-22-20(14-12-18(21(17)22)24(27)32)26(34)28(25(19)33)16-30(6,9-3)10-4/h11-14H,7-10,15-16H2,1-6H3/q+2
InChIKeyBNEHHRDLOWGFMQ-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.92
Rot. Bonds8

About [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium

[13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium (PubChem CID 56679895) has the molecular formula C26H34N4O4+2 and a molecular weight of 466.58 g/mol. Its IUPAC name is [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium.

Molecular Properties

Compound Name[13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium
PubChem CID56679895
Molecular FormulaC26H34N4O4+2
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name[13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(CC)CC)C3=O
InChIInChI=1S/C26H34N4O4/c1-7-29(5,8-2)15-27-23(31)17-11-13-19-22-20(14-12-18(21(17)22)24(27)32)26(34)28(25(19)33)16-30(6,9-3)10-4/h11-14H,7-10,15-16H2,1-6H3/q+2
InChIKeyBNEHHRDLOWGFMQ-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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 [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium?
The IUPAC name of [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium (CID 56679895) is [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium.
What is the SMILES notation for [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium?
The canonical SMILES for [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium is CC[N+](C)(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(CC)CC)C3=O.
What is the InChIKey of [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium?
The InChIKey is BNEHHRDLOWGFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-7-29(5,8-2)15-27-23(31)17-11-13-19-22-20(14-12-18(21(17)22)24(27)32)26(34)28(25(19)33)16-30(6,9-3)10-4/h11-14H,7-10,15-16H2,1-6H3/q+2.
What are the key properties of [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium?
[13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium has a molecular weight of 466.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[[diethyl(methyl)azaniumyl]methyl]-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]methyl-diethyl-methylazanium is sourced from PubChem (CID 56679895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).