benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium

C27H29NP+ — CID 101238580

IUPACbenzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)CC1C=CC=C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NP/c1-28(2,21-23-13-6-3-7-14-23)22-24-15-12-20-27(24)29(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-20,24H,21-22H2,1-2H3/q+1
InChIKeyUHENSAUSWJIWHC-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.47
Rot. Bonds7

About benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium

benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium (PubChem CID 101238580) has the molecular formula C27H29NP+ and a molecular weight of 398.51 g/mol. Its IUPAC name is benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium
PubChem CID101238580
Molecular FormulaC27H29NP+
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Namebenzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)CC1C=CC=C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NP/c1-28(2,21-23-13-6-3-7-14-23)22-24-15-12-20-27(24)29(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-20,24H,21-22H2,1-2H3/q+1
InChIKeyUHENSAUSWJIWHC-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium?
The IUPAC name of benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium (CID 101238580) is benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium.
What is the SMILES notation for benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium?
The canonical SMILES for benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium is C[N+](C)(Cc1ccccc1)CC1C=CC=C1P(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium?
The InChIKey is UHENSAUSWJIWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NP/c1-28(2,21-23-13-6-3-7-14-23)22-24-15-12-20-27(24)29(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-20,24H,21-22H2,1-2H3/q+1.
What are the key properties of benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium?
benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium has a molecular weight of 398.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium is sourced from PubChem (CID 101238580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).