(Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine

C26H36NO3P — CID 101419069

About (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine

(Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine (PubChem CID 101419069) has the molecular formula C26H36NO3P and a molecular weight of 441.55 g/mol. Its IUPAC name is (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine
• PubChem CID: 101419069
• Molecular Formula: C26H36NO3P
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.24
• IUPAC Name: (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine
• SMILES: C/C(N)=C/[P+]1([O-])Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
• InChI: InChI=1S/C26H36NO3P/c1-16-10-19-14-20-11-17(2)13-22(26(7,8)9)24(20)30-31(28,15-18(3)27)29-23(19)21(12-16)25(4,5)6/h10-13,15H,14,27H2,1-9H3/b18-15-
• InChIKey: KEDDIMNFXHLRDW-SDXDJHTJSA-N
• XLogP: 6.20
• TPSA: 67.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine?

The IUPAC name of (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine (CID 101419069) is (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine.

What is the SMILES notation for (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine?

The canonical SMILES for (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine is C/C(N)=C/[P+]1([O-])Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1.

What is the InChIKey of (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine?

The InChIKey is KEDDIMNFXHLRDW-SDXDJHTJSA-N. The full InChI is InChI=1S/C26H36NO3P/c1-16-10-19-14-20-11-17(2)13-22(26(7,8)9)24(20)30-31(28,15-18(3)27)29-23(19)21(12-16)25(4,5)6/h10-13,15H,14,27H2,1-9H3/b18-15-.

What are the key properties of (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine?

(Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine has a molecular weight of 441.55 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine is sourced from PubChem (CID 101419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).