(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate

C26H38Br2N4O — CID 139094645

IUPAC(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate
SMILESCc1ccc(C[N@+]23CCN4CC[N@+]5(Cc6ccc(C)cc6)CCN(CC2)[C@H]3[C@H]45)cc1.O.[Br-].[Br-]
InChIInChI=1S/C26H36N4.2BrH.H2O/c1-21-3-7-23(8-4-21)19-29-15-11-27-14-18-30(20-24-9-5-22(2)6-10-24)16-12-28(13-17-29)26(30)25(27)29;;;/h3-10,25-26H,11-20H2,1-2H3;2*1H;1H2/q+2;;;/p-2/t25-,26-,29-,30-;;;/m1.../s1
InChIKeyGNSSQDFMVFXNCN-LTQDJXAOSA-L
MW582.43 g/mol
LogP-3.87
Rot. Bonds4

About (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate

(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate (PubChem CID 139094645) has the molecular formula C26H38Br2N4O and a molecular weight of 582.43 g/mol. Its IUPAC name is (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate.

Molecular Properties

Compound Name(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate
PubChem CID139094645
Molecular FormulaC26H38Br2N4O
Molecular Weight582.43 g/mol
Exact Mass580.14
IUPAC Name(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate
SMILESCc1ccc(C[N@+]23CCN4CC[N@+]5(Cc6ccc(C)cc6)CCN(CC2)[C@H]3[C@H]45)cc1.O.[Br-].[Br-]
InChIInChI=1S/C26H36N4.2BrH.H2O/c1-21-3-7-23(8-4-21)19-29-15-11-27-14-18-30(20-24-9-5-22(2)6-10-24)16-12-28(13-17-29)26(30)25(27)29;;;/h3-10,25-26H,11-20H2,1-2H3;2*1H;1H2/q+2;;;/p-2/t25-,26-,29-,30-;;;/m1.../s1
InChIKeyGNSSQDFMVFXNCN-LTQDJXAOSA-L
XLogP-3.87
TPSA37.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.43
LogP ≤ 5-3.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate?
The IUPAC name of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate (CID 139094645) is (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate.
What is the SMILES notation for (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate?
The canonical SMILES for (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate is Cc1ccc(C[N@+]23CCN4CC[N@+]5(Cc6ccc(C)cc6)CCN(CC2)[C@H]3[C@H]45)cc1.O.[Br-].[Br-].
What is the InChIKey of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate?
The InChIKey is GNSSQDFMVFXNCN-LTQDJXAOSA-L. The full InChI is InChI=1S/C26H36N4.2BrH.H2O/c1-21-3-7-23(8-4-21)19-29-15-11-27-14-18-30(20-24-9-5-22(2)6-10-24)16-12-28(13-17-29)26(30)25(27)29;;;/h3-10,25-26H,11-20H2,1-2H3;2*1H;1H2/q+2;;;/p-2/t25-,26-,29-,30-;;;/m1.../s1.
What are the key properties of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate?
(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate has a molecular weight of 582.43 g/mol, XLogP of -3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane;dibromide;hydrate is sourced from PubChem (CID 139094645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).