2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride

C29H32Cl2N2 — CID 22990952

About 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride

2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride (PubChem CID 22990952) has the molecular formula C29H32Cl2N2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride
• PubChem CID: 22990952
• Molecular Formula: C29H32Cl2N2
• Molecular Weight: 479.50 g/mol
• Exact Mass: 478.19
• IUPAC Name: 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride
• SMILES: Cl.Cl.Nc1ccccc1CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
• InChI: InChI=1S/C29H30N2.2ClH/c30-28-14-6-3-10-24(28)11-7-19-31-20-17-25(18-21-31)29-26-12-4-1-8-22(26)15-16-23-9-2-5-13-27(23)29;;/h1-6,8-10,12-16H,7,11,17-21,30H2;2*1H
• InChIKey: JGHBDHOBCNFUCH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride (CID 22990952) is 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride.

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

The canonical SMILES for 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride is Cl.Cl.Nc1ccccc1CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.

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

The InChIKey is JGHBDHOBCNFUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2.2ClH/c30-28-14-6-3-10-24(28)11-7-19-31-20-17-25(18-21-31)29-26-12-4-1-8-22(26)15-16-23-9-2-5-13-27(23)29;;/h1-6,8-10,12-16H,7,11,17-21,30H2;2*1H.

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

2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride has a molecular weight of 479.50 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride is sourced from PubChem (CID 22990952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).