4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)

C31H64Cl2MnN5+4 — CID 161075645

IUPAC4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)
SMILESCCCCCCCC(CCCCC1(Cl)C(Cl)CNCCN2CCCN(C)CCN1CC2)CCC[N+](C)(C)C.[Mn+3]
InChIInChI=1S/C31H64Cl2N5.Mn/c1-6-7-8-9-10-15-29(17-13-27-38(3,4)5)16-11-12-18-31(33)30(32)28-34-19-22-36-21-14-20-35(2)23-25-37(31)26-24-36;/h29-30,34H,6-28H2,1-5H3;/q+1;+3
InChIKeyUFFSONSLBCGGEZ-UHFFFAOYSA-N
MW632.73 g/mol
LogP6.09
Rot. Bonds15

About 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)

4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+) (PubChem CID 161075645) has the molecular formula C31H64Cl2MnN5+4 and a molecular weight of 632.73 g/mol. Its IUPAC name is 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+).

Molecular Properties

Compound Name4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)
PubChem CID161075645
Molecular FormulaC31H64Cl2MnN5+4
Molecular Weight632.73 g/mol
Exact Mass631.39
IUPAC Name4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)
SMILESCCCCCCCC(CCCCC1(Cl)C(Cl)CNCCN2CCCN(C)CCN1CC2)CCC[N+](C)(C)C.[Mn+3]
InChIInChI=1S/C31H64Cl2N5.Mn/c1-6-7-8-9-10-15-29(17-13-27-38(3,4)5)16-11-12-18-31(33)30(32)28-34-19-22-36-21-14-20-35(2)23-25-37(31)26-24-36;/h29-30,34H,6-28H2,1-5H3;/q+1;+3
InChIKeyUFFSONSLBCGGEZ-UHFFFAOYSA-N
XLogP6.09
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)?
The IUPAC name of 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+) (CID 161075645) is 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+).
What is the SMILES notation for 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)?
The canonical SMILES for 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+) is CCCCCCCC(CCCCC1(Cl)C(Cl)CNCCN2CCCN(C)CCN1CC2)CCC[N+](C)(C)C.[Mn+3].
What is the InChIKey of 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)?
The InChIKey is UFFSONSLBCGGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64Cl2N5.Mn/c1-6-7-8-9-10-15-29(17-13-27-38(3,4)5)16-11-12-18-31(33)30(32)28-34-19-22-36-21-14-20-35(2)23-25-37(31)26-24-36;/h29-30,34H,6-28H2,1-5H3;/q+1;+3.
What are the key properties of 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+)?
4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+) has a molecular weight of 632.73 g/mol, XLogP of 6.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6,7-dichloro-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)butyl]undecyl-trimethylazanium;manganese(3+) is sourced from PubChem (CID 161075645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).