(1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene

C26H39N2+ — CID 177429719

IUPAC(1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene
SMILESC1=C2CC/C=C\CCCC[N+]3=C[C@]45CC/C=C\CCCCN(C[C@@H]1[C@H]4CC3)[C@H]25
InChIInChI=1S/C26H39N2/c1-3-7-11-16-27-18-14-24-23-19-22(13-9-5-1)25-26(24,21-27)15-10-6-2-4-8-12-17-28(25)20-23/h1-2,5-6,19,21,23-25H,3-4,7-18,20H2/q+1/b5-1-,6-2-/t23-,24-,25-,26-/m1/s1
InChIKeyQWCIIIVPHYLUHM-FJLUOUPYSA-N
MW379.61 g/mol
LogP5.36
Rot. Bonds

About (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene

(1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene (PubChem CID 177429719) has the molecular formula C26H39N2+ and a molecular weight of 379.61 g/mol. Its IUPAC name is (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene.

Molecular Properties

Compound Name(1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene
PubChem CID177429719
Molecular FormulaC26H39N2+
Molecular Weight379.61 g/mol
Exact Mass379.31
IUPAC Name(1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene
SMILESC1=C2CC/C=C\CCCC[N+]3=C[C@]45CC/C=C\CCCCN(C[C@@H]1[C@H]4CC3)[C@H]25
InChIInChI=1S/C26H39N2/c1-3-7-11-16-27-18-14-24-23-19-22(13-9-5-1)25-26(24,21-27)15-10-6-2-4-8-12-17-28(25)20-23/h1-2,5-6,19,21,23-25H,3-4,7-18,20H2/q+1/b5-1-,6-2-/t23-,24-,25-,26-/m1/s1
InChIKeyQWCIIIVPHYLUHM-FJLUOUPYSA-N
XLogP5.36
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene?
The IUPAC name of (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene (CID 177429719) is (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene.
What is the SMILES notation for (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene?
The canonical SMILES for (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene is C1=C2CC/C=C\CCCC[N+]3=C[C@]45CC/C=C\CCCCN(C[C@@H]1[C@H]4CC3)[C@H]25.
What is the InChIKey of (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene?
The InChIKey is QWCIIIVPHYLUHM-FJLUOUPYSA-N. The full InChI is InChI=1S/C26H39N2/c1-3-7-11-16-27-18-14-24-23-19-22(13-9-5-1)25-26(24,21-27)15-10-6-2-4-8-12-17-28(25)20-23/h1-2,5-6,19,21,23-25H,3-4,7-18,20H2/q+1/b5-1-,6-2-/t23-,24-,25-,26-/m1/s1.
What are the key properties of (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene?
(1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene has a molecular weight of 379.61 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene is sourced from PubChem (CID 177429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).