(2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide

C34H46N2O3 — CID 126648081

About (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide

(2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide (PubChem CID 126648081) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide.

Molecular Properties

• Compound Name: (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide
• PubChem CID: 126648081
• Molecular Formula: C34H46N2O3
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.35
• IUPAC Name: (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide
• SMILES: C/C(=C\CC/C(C)=C/CCC1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C34H46N2O3/c1-24(13-8-15-26(3)33(38)36-23-29-16-10-20-35-22-29)11-7-12-25(2)14-9-18-34(6)19-17-30-21-31(37)27(4)28(5)32(30)39-34/h10-11,14-16,20-22,37H,7-9,12-13,17-19,23H2,1-6H3,(H,36,38)/b24-11+,25-14+,26-15+
• InChIKey: APLRTUSCVPEJCJ-LDXKQCRSSA-N
• XLogP: 7.98
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide?

The IUPAC name of (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide (CID 126648081) is (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide.

What is the SMILES notation for (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide?

The canonical SMILES for (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide is C/C(=C\CC/C(C)=C/CCC1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)NCc1cccnc1.

What is the InChIKey of (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide?

The InChIKey is APLRTUSCVPEJCJ-LDXKQCRSSA-N. The full InChI is InChI=1S/C34H46N2O3/c1-24(13-8-15-26(3)33(38)36-23-29-16-10-20-35-22-29)11-7-12-25(2)14-9-18-34(6)19-17-30-21-31(37)27(4)28(5)32(30)39-34/h10-11,14-16,20-22,37H,7-9,12-13,17-19,23H2,1-6H3,(H,36,38)/b24-11+,25-14+,26-15+.

What are the key properties of (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide?

(2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide has a molecular weight of 530.75 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,10E)-13-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-N-(pyridin-3-ylmethyl)trideca-2,6,10-trienamide is sourced from PubChem (CID 126648081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).