(5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium

C32H34N6+2 — CID 166440774

IUPAC(5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESc1ccc(C[C@@H]2CCCc3nn(-c4cccc(-n5c[n+]6c(n5)CCC[C@H]6Cc5ccccc5)c4)c[n+]32)cc1
InChIInChI=1S/C32H34N6/c1-3-10-25(11-4-1)20-27-14-8-18-31-33-37(23-35(27)31)29-16-7-17-30(22-29)38-24-36-28(15-9-19-32(36)34-38)21-26-12-5-2-6-13-26/h1-7,10-13,16-17,22-24,27-28H,8-9,14-15,18-21H2/q+2/t27-,28-/m0/s1
InChIKeyYPICWVFODNPMFS-NSOVKSMOSA-N
MW502.67 g/mol
LogP4.87
Rot. Bonds6

About (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium

(5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium (PubChem CID 166440774) has the molecular formula C32H34N6+2 and a molecular weight of 502.67 g/mol. Its IUPAC name is (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

Molecular Properties

Compound Name(5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
PubChem CID166440774
Molecular FormulaC32H34N6+2
Molecular Weight502.67 g/mol
Exact Mass502.28
IUPAC Name(5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESc1ccc(C[C@@H]2CCCc3nn(-c4cccc(-n5c[n+]6c(n5)CCC[C@H]6Cc5ccccc5)c4)c[n+]32)cc1
InChIInChI=1S/C32H34N6/c1-3-10-25(11-4-1)20-27-14-8-18-31-33-37(23-35(27)31)29-16-7-17-30(22-29)38-24-36-28(15-9-19-32(36)34-38)21-26-12-5-2-6-13-26/h1-7,10-13,16-17,22-24,27-28H,8-9,14-15,18-21H2/q+2/t27-,28-/m0/s1
InChIKeyYPICWVFODNPMFS-NSOVKSMOSA-N
XLogP4.87
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The IUPAC name of (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium (CID 166440774) is (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium.
What is the SMILES notation for (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The canonical SMILES for (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium is c1ccc(C[C@@H]2CCCc3nn(-c4cccc(-n5c[n+]6c(n5)CCC[C@H]6Cc5ccccc5)c4)c[n+]32)cc1.
What is the InChIKey of (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The InChIKey is YPICWVFODNPMFS-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H34N6/c1-3-10-25(11-4-1)20-27-14-8-18-31-33-37(23-35(27)31)29-16-7-17-30(22-29)38-24-36-28(15-9-19-32(36)34-38)21-26-12-5-2-6-13-26/h1-7,10-13,16-17,22-24,27-28H,8-9,14-15,18-21H2/q+2/t27-,28-/m0/s1.
What are the key properties of (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
(5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium has a molecular weight of 502.67 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium is sourced from PubChem (CID 166440774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).