1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane

C32H54N8+4 — CID 140904253

IUPAC1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
SMILESC[N+]12CCCN3CC[N+]4(Cc5ccc(C[N+]67CCN8CC[N+]9(C)CCN(CC6)C7C89)cc5)CCCN(CC1)C4C32
InChIInChI=1S/C32H54N8/c1-37-17-3-9-33-14-22-39(18-4-10-34(11-19-37)31(39)29(33)37)25-27-5-7-28(8-6-27)26-40-23-15-35-12-20-38(2)21-13-36(16-24-40)32(40)30(35)38/h5-8,29-32H,3-4,9-26H2,1-2H3/q+4
InChIKeyVYCWWUCPASXZCS-UHFFFAOYSA-N
MW550.84 g/mol
LogP0.61
Rot. Bonds4

About 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane

1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane (PubChem CID 140904253) has the molecular formula C32H54N8+4 and a molecular weight of 550.84 g/mol. Its IUPAC name is 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane.

Molecular Properties

Compound Name1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
PubChem CID140904253
Molecular FormulaC32H54N8+4
Molecular Weight550.84 g/mol
Exact Mass550.44
IUPAC Name1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
SMILESC[N+]12CCCN3CC[N+]4(Cc5ccc(C[N+]67CCN8CC[N+]9(C)CCN(CC6)C7C89)cc5)CCCN(CC1)C4C32
InChIInChI=1S/C32H54N8/c1-37-17-3-9-33-14-22-39(18-4-10-34(11-19-37)31(39)29(33)37)25-27-5-7-28(8-6-27)26-40-23-15-35-12-20-38(2)21-13-36(16-24-40)32(40)30(35)38/h5-8,29-32H,3-4,9-26H2,1-2H3/q+4
InChIKeyVYCWWUCPASXZCS-UHFFFAOYSA-N
XLogP0.61
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.84
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
The IUPAC name of 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane (CID 140904253) is 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane.
What is the SMILES notation for 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
The canonical SMILES for 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane is C[N+]12CCCN3CC[N+]4(Cc5ccc(C[N+]67CCN8CC[N+]9(C)CCN(CC6)C7C89)cc5)CCCN(CC1)C4C32.
What is the InChIKey of 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
The InChIKey is VYCWWUCPASXZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N8/c1-37-17-3-9-33-14-22-39(18-4-10-34(11-19-37)31(39)29(33)37)25-27-5-7-28(8-6-27)26-40-23-15-35-12-20-38(2)21-13-36(16-24-40)32(40)30(35)38/h5-8,29-32H,3-4,9-26H2,1-2H3/q+4.
What are the key properties of 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane has a molecular weight of 550.84 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane is sourced from PubChem (CID 140904253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).