(4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C36H48F6N2O4 — CID 54581972

IUPAC(4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESC1=C\CCCCCC[C@@H]2CN3CC/C=C\C=C/CCCCc4cc(c[n+](c4)CC\C=C/1)[C@@H]2CC3.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H47N2.2C2HF3O2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1;2*3-2(4,5)1(6)7/h2,4-6,9-10,13-14,25-26,28,30,32H,1,3,7-8,11-12,15-24,27H2;2*(H,6,7)/q+1;;/p-1/b5-2-,6-4-,13-9-,14-10-;;/t30-,32-;;/m1../s1
InChIKeyHTYPMRCGHQFGBU-MNABKXGASA-M
MW686.78 g/mol
LogP7.40
Rot. Bonds

About (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

(4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 54581972) has the molecular formula C36H48F6N2O4 and a molecular weight of 686.78 g/mol. Its IUPAC name is (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID54581972
Molecular FormulaC36H48F6N2O4
Molecular Weight686.78 g/mol
Exact Mass686.35
IUPAC Name(4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESC1=C\CCCCCC[C@@H]2CN3CC/C=C\C=C/CCCCc4cc(c[n+](c4)CC\C=C/1)[C@@H]2CC3.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H47N2.2C2HF3O2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1;2*3-2(4,5)1(6)7/h2,4-6,9-10,13-14,25-26,28,30,32H,1,3,7-8,11-12,15-24,27H2;2*(H,6,7)/q+1;;/p-1/b5-2-,6-4-,13-9-,14-10-;;/t30-,32-;;/m1../s1
InChIKeyHTYPMRCGHQFGBU-MNABKXGASA-M
XLogP7.40
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 54581972) is (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C1=C\CCCCCC[C@@H]2CN3CC/C=C\C=C/CCCCc4cc(c[n+](c4)CC\C=C/1)[C@@H]2CC3.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is HTYPMRCGHQFGBU-MNABKXGASA-M. The full InChI is InChI=1S/C32H47N2.2C2HF3O2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1;2*3-2(4,5)1(6)7/h2,4-6,9-10,13-14,25-26,28,30,32H,1,3,7-8,11-12,15-24,27H2;2*(H,6,7)/q+1;;/p-1/b5-2-,6-4-,13-9-,14-10-;;/t30-,32-;;/m1../s1.
What are the key properties of (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
(4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 686.78 g/mol, XLogP of 7.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54581972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).