[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate

C26H41N2O2+ — CID 10279886

IUPAC[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
SMILESC=CCCCN(C(=O)O[C@H]1C[N+]2(CCCCCCC)CCC1CC2)c1ccccc1
InChIInChI=1S/C26H41N2O2/c1-3-5-7-8-13-19-28-20-16-23(17-21-28)25(22-28)30-26(29)27(18-12-6-4-2)24-14-10-9-11-15-24/h4,9-11,14-15,23,25H,2-3,5-8,12-13,16-22H2,1H3/q+1/t23?,25-,28?/m0/s1
InChIKeyLMDUVRPXNAFSFL-RXFKJLCSSA-N
MW413.63 g/mol
LogP6.18
Rot. Bonds12

About [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate

[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate (PubChem CID 10279886) has the molecular formula C26H41N2O2+ and a molecular weight of 413.63 g/mol. Its IUPAC name is [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
PubChem CID10279886
Molecular FormulaC26H41N2O2+
Molecular Weight413.63 g/mol
Exact Mass413.32
IUPAC Name[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
SMILESC=CCCCN(C(=O)O[C@H]1C[N+]2(CCCCCCC)CCC1CC2)c1ccccc1
InChIInChI=1S/C26H41N2O2/c1-3-5-7-8-13-19-28-20-16-23(17-21-28)25(22-28)30-26(29)27(18-12-6-4-2)24-14-10-9-11-15-24/h4,9-11,14-15,23,25H,2-3,5-8,12-13,16-22H2,1H3/q+1/t23?,25-,28?/m0/s1
InChIKeyLMDUVRPXNAFSFL-RXFKJLCSSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate (CID 10279886) is [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate is C=CCCCN(C(=O)O[C@H]1C[N+]2(CCCCCCC)CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?
The InChIKey is LMDUVRPXNAFSFL-RXFKJLCSSA-N. The full InChI is InChI=1S/C26H41N2O2/c1-3-5-7-8-13-19-28-20-16-23(17-21-28)25(22-28)30-26(29)27(18-12-6-4-2)24-14-10-9-11-15-24/h4,9-11,14-15,23,25H,2-3,5-8,12-13,16-22H2,1H3/q+1/t23?,25-,28?/m0/s1.
What are the key properties of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?
[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate has a molecular weight of 413.63 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate is sourced from PubChem (CID 10279886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).