benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium

C20H29NO3P+ — CID 2218185

IUPACbenzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium
SMILESCC(C)OP(=O)(OC(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28NO3P/c1-16(2)23-25(22,24-17(3)4)20(19-13-9-6-10-14-19)21-15-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3/p+1/t20-/m0/s1
InChIKeyIKJSYELZPQNAQS-FQEVSTJZSA-O
MW362.43 g/mol
LogP4.49
Rot. Bonds9

About benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium

benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium (PubChem CID 2218185) has the molecular formula C20H29NO3P+ and a molecular weight of 362.43 g/mol. Its IUPAC name is benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium.

Molecular Properties

Compound Namebenzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium
PubChem CID2218185
Molecular FormulaC20H29NO3P+
Molecular Weight362.43 g/mol
Exact Mass362.19
IUPAC Namebenzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium
SMILESCC(C)OP(=O)(OC(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28NO3P/c1-16(2)23-25(22,24-17(3)4)20(19-13-9-6-10-14-19)21-15-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3/p+1/t20-/m0/s1
InChIKeyIKJSYELZPQNAQS-FQEVSTJZSA-O
XLogP4.49
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium?
The IUPAC name of benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium (CID 2218185) is benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium.
What is the SMILES notation for benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium?
The canonical SMILES for benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium is CC(C)OP(=O)(OC(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium?
The InChIKey is IKJSYELZPQNAQS-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H28NO3P/c1-16(2)23-25(22,24-17(3)4)20(19-13-9-6-10-14-19)21-15-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3/p+1/t20-/m0/s1.
What are the key properties of benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium?
benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium has a molecular weight of 362.43 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(S)-di(propan-2-yloxy)phosphoryl-phenylmethyl]azanium is sourced from PubChem (CID 2218185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).