(2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium

C30H38P2+2 — CID 90935111

IUPAC(2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium
SMILESC[P+]1(c2ccccc2[P+]2(C)CCC[C@@H]2Cc2ccccc2)CCC[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H38P2/c1-31(21-11-17-27(31)23-25-13-5-3-6-14-25)29-19-9-10-20-30(29)32(2)22-12-18-28(32)24-26-15-7-4-8-16-26/h3-10,13-16,19-20,27-28H,11-12,17-18,21-24H2,1-2H3/q+2/t27-,28-,31?,32?/m1/s1
InChIKeyDUFQBZPAKRZSSX-BONBFMHJSA-N
MW460.58 g/mol
LogP7.04
Rot. Bonds6

About (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium

(2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium (PubChem CID 90935111) has the molecular formula C30H38P2+2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium.

Molecular Properties

Compound Name(2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium
PubChem CID90935111
Molecular FormulaC30H38P2+2
Molecular Weight460.58 g/mol
Exact Mass460.24
IUPAC Name(2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium
SMILESC[P+]1(c2ccccc2[P+]2(C)CCC[C@@H]2Cc2ccccc2)CCC[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H38P2/c1-31(21-11-17-27(31)23-25-13-5-3-6-14-25)29-19-9-10-20-30(29)32(2)22-12-18-28(32)24-26-15-7-4-8-16-26/h3-10,13-16,19-20,27-28H,11-12,17-18,21-24H2,1-2H3/q+2/t27-,28-,31?,32?/m1/s1
InChIKeyDUFQBZPAKRZSSX-BONBFMHJSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium?
The IUPAC name of (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium (CID 90935111) is (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium.
What is the SMILES notation for (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium?
The canonical SMILES for (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium is C[P+]1(c2ccccc2[P+]2(C)CCC[C@@H]2Cc2ccccc2)CCC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium?
The InChIKey is DUFQBZPAKRZSSX-BONBFMHJSA-N. The full InChI is InChI=1S/C30H38P2/c1-31(21-11-17-27(31)23-25-13-5-3-6-14-25)29-19-9-10-20-30(29)32(2)22-12-18-28(32)24-26-15-7-4-8-16-26/h3-10,13-16,19-20,27-28H,11-12,17-18,21-24H2,1-2H3/q+2/t27-,28-,31?,32?/m1/s1.
What are the key properties of (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium?
(2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium has a molecular weight of 460.58 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium is sourced from PubChem (CID 90935111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).