(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium

C28H32NO2+ — CID 5472008

IUPAC(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
SMILESCOc1ccccc1[C@@H]1CCC2CC[C@@H](c3ccccc3OC)[N+]21Cc1ccccc1
InChIInChI=1S/C28H32NO2/c1-30-27-14-8-6-12-23(27)25-18-16-22-17-19-26(24-13-7-9-15-28(24)31-2)29(22,25)20-21-10-4-3-5-11-21/h3-15,22,25-26H,16-20H2,1-2H3/q+1/t22?,25-,26-,29?/m0/s1
InChIKeyQXAOBRNWGOLTMU-BQXZNZDXSA-N
MW414.57 g/mol
LogP6.46
Rot. Bonds6

About (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium

(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium (PubChem CID 5472008) has the molecular formula C28H32NO2+ and a molecular weight of 414.57 g/mol. Its IUPAC name is (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium.

Molecular Properties

Compound Name(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
PubChem CID5472008
Molecular FormulaC28H32NO2+
Molecular Weight414.57 g/mol
Exact Mass414.24
IUPAC Name(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
SMILESCOc1ccccc1[C@@H]1CCC2CC[C@@H](c3ccccc3OC)[N+]21Cc1ccccc1
InChIInChI=1S/C28H32NO2/c1-30-27-14-8-6-12-23(27)25-18-16-22-17-19-26(24-13-7-9-15-28(24)31-2)29(22,25)20-21-10-4-3-5-11-21/h3-15,22,25-26H,16-20H2,1-2H3/q+1/t22?,25-,26-,29?/m0/s1
InChIKeyQXAOBRNWGOLTMU-BQXZNZDXSA-N
XLogP6.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The IUPAC name of (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium (CID 5472008) is (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium.
What is the SMILES notation for (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The canonical SMILES for (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium is COc1ccccc1[C@@H]1CCC2CC[C@@H](c3ccccc3OC)[N+]21Cc1ccccc1.
What is the InChIKey of (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The InChIKey is QXAOBRNWGOLTMU-BQXZNZDXSA-N. The full InChI is InChI=1S/C28H32NO2/c1-30-27-14-8-6-12-23(27)25-18-16-22-17-19-26(24-13-7-9-15-28(24)31-2)29(22,25)20-21-10-4-3-5-11-21/h3-15,22,25-26H,16-20H2,1-2H3/q+1/t22?,25-,26-,29?/m0/s1.
What are the key properties of (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium has a molecular weight of 414.57 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium is sourced from PubChem (CID 5472008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).