6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride

C26H30ClNO2 — CID 67914039

About 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride

6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride (PubChem CID 67914039) has the molecular formula C26H30ClNO2 and a molecular weight of 423.98 g/mol. Its IUPAC name is 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride
• PubChem CID: 67914039
• Molecular Formula: C26H30ClNO2
• Molecular Weight: 423.98 g/mol
• Exact Mass: 423.20
• IUPAC Name: 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCCCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
• InChI: InChI=1S/C26H29NO2.ClH/c28-25(29)12-2-1-7-17-27-18-15-22(16-19-27)26-23-10-5-3-8-20(23)13-14-21-9-4-6-11-24(21)26;/h3-6,8-11,13-14H,1-2,7,12,15-19H2,(H,28,29);1H
• InChIKey: QLLYZSZZLADXTP-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.98
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride?

The IUPAC name of 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride (CID 67914039) is 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride.

What is the SMILES notation for 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride?

The canonical SMILES for 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride is Cl.O=C(O)CCCCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.

What is the InChIKey of 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride?

The InChIKey is QLLYZSZZLADXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2.ClH/c28-25(29)12-2-1-7-17-27-18-15-22(16-19-27)26-23-10-5-3-8-20(23)13-14-21-9-4-6-11-24(21)26;/h3-6,8-11,13-14H,1-2,7,12,15-19H2,(H,28,29);1H.

What are the key properties of 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride?

6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride has a molecular weight of 423.98 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride is sourced from PubChem (CID 67914039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).