methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium

C30H42N4O4+2 — CID 56659405

IUPACmethyl-[[13-[[methyl(dipropyl)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]-dipropylazanium
SMILESCCC[N+](C)(CCC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(CCC)CCC)C3=O
InChIInChI=1S/C30H42N4O4/c1-7-15-33(5,16-8-2)19-31-27(35)21-11-13-23-26-24(14-12-22(25(21)26)28(31)36)30(38)32(29(23)37)20-34(6,17-9-3)18-10-4/h11-14H,7-10,15-20H2,1-6H3/q+2
InChIKeyMZXLDXYAEMREHL-UHFFFAOYSA-N
MW522.69 g/mol
LogP4.48
Rot. Bonds12

About methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium

methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium (PubChem CID 56659405) has the molecular formula C30H42N4O4+2 and a molecular weight of 522.69 g/mol. Its IUPAC name is methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium.

Molecular Properties

Compound Namemethyl-[[13-[[methyl(dipropyl)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]-dipropylazanium
PubChem CID56659405
Molecular FormulaC30H42N4O4+2
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Namemethyl-[[13-[[methyl(dipropyl)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]-dipropylazanium
SMILESCCC[N+](C)(CCC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(CCC)CCC)C3=O
InChIInChI=1S/C30H42N4O4/c1-7-15-33(5,16-8-2)19-31-27(35)21-11-13-23-26-24(14-12-22(25(21)26)28(31)36)30(38)32(29(23)37)20-34(6,17-9-3)18-10-4/h11-14H,7-10,15-20H2,1-6H3/q+2
InChIKeyMZXLDXYAEMREHL-UHFFFAOYSA-N
XLogP4.48
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.48
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 methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium?
The IUPAC name of methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium (CID 56659405) is methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium.
What is the SMILES notation for methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium?
The canonical SMILES for methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium is CCC[N+](C)(CCC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C[N+](C)(CCC)CCC)C3=O.
What is the InChIKey of methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium?
The InChIKey is MZXLDXYAEMREHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-7-15-33(5,16-8-2)19-31-27(35)21-11-13-23-26-24(14-12-22(25(21)26)28(31)36)30(38)32(29(23)37)20-34(6,17-9-3)18-10-4/h11-14H,7-10,15-20H2,1-6H3/q+2.
What are the key properties of methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium?
methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium has a molecular weight of 522.69 g/mol, XLogP of 4.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[13-[[methyl(dipropyl)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]-dipropylazanium is sourced from PubChem (CID 56659405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).