azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

C21H39N2O2+ — CID 101345887

IUPACazanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CN[C@@H]1C2.[NH4+]
InChIInChI=1S/C21H35NO2.H3N/c1-2-3-4-5-6-10-13-19-18(17-15-20(19)22-16-17)12-9-7-8-11-14-21(23)24;/h7,9-10,13,17-20,22H,2-6,8,11-12,14-16H2,1H3,(H,23,24);1H3/p+1/b9-7-,13-10+;/t17-,18+,19-,20-;/m1./s1
InChIKeyYFCFNAQQFZDZNV-COMFFUOKSA-O
MW351.56 g/mol
LogP5.31
Rot. Bonds12

About azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 101345887) has the molecular formula C21H39N2O2+ and a molecular weight of 351.56 g/mol. Its IUPAC name is azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Nameazanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID101345887
Molecular FormulaC21H39N2O2+
Molecular Weight351.56 g/mol
Exact Mass351.30
IUPAC Nameazanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CN[C@@H]1C2.[NH4+]
InChIInChI=1S/C21H35NO2.H3N/c1-2-3-4-5-6-10-13-19-18(17-15-20(19)22-16-17)12-9-7-8-11-14-21(23)24;/h7,9-10,13,17-20,22H,2-6,8,11-12,14-16H2,1H3,(H,23,24);1H3/p+1/b9-7-,13-10+;/t17-,18+,19-,20-;/m1./s1
InChIKeyYFCFNAQQFZDZNV-COMFFUOKSA-O
XLogP5.31
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
CID 171369795
(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid
CID 134985440
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 88845484
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573

Frequently Asked Questions

What is the IUPAC name of azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 101345887) is azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is CCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CN[C@@H]1C2.[NH4+].
What is the InChIKey of azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is YFCFNAQQFZDZNV-COMFFUOKSA-O. The full InChI is InChI=1S/C21H35NO2.H3N/c1-2-3-4-5-6-10-13-19-18(17-15-20(19)22-16-17)12-9-7-8-11-14-21(23)24;/h7,9-10,13,17-20,22H,2-6,8,11-12,14-16H2,1H3,(H,23,24);1H3/p+1/b9-7-,13-10+;/t17-,18+,19-,20-;/m1./s1.
What are the key properties of azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 351.56 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 101345887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).