(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol

C38H60N6O2+2 — CID 124770147

IUPAC(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@H](O)CN3CC[C@@H](c4ccccc4)C3)CC1)CC2)CN1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C38H60N6O2/c45-37(31-41-13-11-35(27-41)33-7-3-1-4-8-33)29-39-15-19-43(20-16-39)23-25-44(26-24-43)21-17-40(18-22-44)30-38(46)32-42-14-12-36(28-42)34-9-5-2-6-10-34/h1-10,35-38,45-46H,11-32H2/q+2/t35-,36+,37+,38-
InChIKeyHDGVYPUOIFIRRD-XGEXKBAQSA-N
MW632.94 g/mol
LogP1.97
Rot. Bonds10

About (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol

(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol (PubChem CID 124770147) has the molecular formula C38H60N6O2+2 and a molecular weight of 632.94 g/mol. Its IUPAC name is (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
PubChem CID124770147
Molecular FormulaC38H60N6O2+2
Molecular Weight632.94 g/mol
Exact Mass632.48
IUPAC Name(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@H](O)CN3CC[C@@H](c4ccccc4)C3)CC1)CC2)CN1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C38H60N6O2/c45-37(31-41-13-11-35(27-41)33-7-3-1-4-8-33)29-39-15-19-43(20-16-39)23-25-44(26-24-43)21-17-40(18-22-44)30-38(46)32-42-14-12-36(28-42)34-9-5-2-6-10-34/h1-10,35-38,45-46H,11-32H2/q+2/t35-,36+,37+,38-
InChIKeyHDGVYPUOIFIRRD-XGEXKBAQSA-N
XLogP1.97
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.94
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol (CID 124770147) is (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol is O[C@H](CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@H](O)CN3CC[C@@H](c4ccccc4)C3)CC1)CC2)CN1CC[C@H](c2ccccc2)C1.
What is the InChIKey of (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol?
The InChIKey is HDGVYPUOIFIRRD-XGEXKBAQSA-N. The full InChI is InChI=1S/C38H60N6O2/c45-37(31-41-13-11-35(27-41)33-7-3-1-4-8-33)29-39-15-19-43(20-16-39)23-25-44(26-24-43)21-17-40(18-22-44)30-38(46)32-42-14-12-36(28-42)34-9-5-2-6-10-34/h1-10,35-38,45-46H,11-32H2/q+2/t35-,36+,37+,38-.
What are the key properties of (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol?
(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol has a molecular weight of 632.94 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 124770147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).