dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium

C38H58N4O4+2 — CID 10533707

IUPACdibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium
SMILESCCCC[N+](C)(CCCC)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(CCCC)CCCC)C3=O
InChIInChI=1S/C38H58N4O4/c1-7-11-23-41(5,24-12-8-2)27-15-21-39-35(43)29-17-19-31-34-32(20-18-30(33(29)34)36(39)44)38(46)40(37(31)45)22-16-28-42(6,25-13-9-3)26-14-10-4/h17-20H,7-16,21-28H2,1-6H3/q+2
InChIKeyKFPQMHLJSXENIY-UHFFFAOYSA-N
MW634.91 g/mol
LogP6.91
Rot. Bonds20

About dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium

dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium (PubChem CID 10533707) has the molecular formula C38H58N4O4+2 and a molecular weight of 634.91 g/mol. Its IUPAC name is dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium.

Molecular Properties

Compound Namedibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium
PubChem CID10533707
Molecular FormulaC38H58N4O4+2
Molecular Weight634.91 g/mol
Exact Mass634.44
IUPAC Namedibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium
SMILESCCCC[N+](C)(CCCC)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(CCCC)CCCC)C3=O
InChIInChI=1S/C38H58N4O4/c1-7-11-23-41(5,24-12-8-2)27-15-21-39-35(43)29-17-19-31-34-32(20-18-30(33(29)34)36(39)44)38(46)40(37(31)45)22-16-28-42(6,25-13-9-3)26-14-10-4/h17-20H,7-16,21-28H2,1-6H3/q+2
InChIKeyKFPQMHLJSXENIY-UHFFFAOYSA-N
XLogP6.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 56.91
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 dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium with MolForge

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Related Compounds

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CID 2834616
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CID 397644
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CID 10440396
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CID 11983313
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Frequently Asked Questions

What is the IUPAC name of dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium?
The IUPAC name of dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium (CID 10533707) is dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium.
What is the SMILES notation for dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium?
The canonical SMILES for dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium is CCCC[N+](C)(CCCC)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(CCCC)CCCC)C3=O.
What is the InChIKey of dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium?
The InChIKey is KFPQMHLJSXENIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O4/c1-7-11-23-41(5,24-12-8-2)27-15-21-39-35(43)29-17-19-31-34-32(20-18-30(33(29)34)36(39)44)38(46)40(37(31)45)22-16-28-42(6,25-13-9-3)26-14-10-4/h17-20H,7-16,21-28H2,1-6H3/q+2.
What are the key properties of dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium?
dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium has a molecular weight of 634.91 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[3-[13-[3-[dibutyl(methyl)azaniumyl]propyl]-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]propyl]-methylazanium is sourced from PubChem (CID 10533707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).