9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol

C29H32N2O+2 — CID 2007912

IUPAC9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol
SMILESC[n+]1cccc([C@@H]2CCCC[N@+]2(C)CC#CCC2(O)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C29H32N2O/c1-30-19-11-12-23(22-30)28-17-7-9-20-31(28,2)21-10-8-18-29(32)26-15-5-3-13-24(26)25-14-4-6-16-27(25)29/h3-6,11-16,19,22,28,32H,7,9,17-18,20-21H2,1-2H3/q+2/t28-,31+/m0/s1
InChIKeyGKZNKWCBZHJMBQ-QCENPCRXSA-N
MW424.59 g/mol
LogP4.49
Rot. Bonds3

About 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol

9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol (PubChem CID 2007912) has the molecular formula C29H32N2O+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol.

Molecular Properties

Compound Name9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol
PubChem CID2007912
Molecular FormulaC29H32N2O+2
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol
SMILESC[n+]1cccc([C@@H]2CCCC[N@+]2(C)CC#CCC2(O)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C29H32N2O/c1-30-19-11-12-23(22-30)28-17-7-9-20-31(28,2)21-10-8-18-29(32)26-15-5-3-13-24(26)25-14-4-6-16-27(25)29/h3-6,11-16,19,22,28,32H,7,9,17-18,20-21H2,1-2H3/q+2/t28-,31+/m0/s1
InChIKeyGKZNKWCBZHJMBQ-QCENPCRXSA-N
XLogP4.49
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol?
The IUPAC name of 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol (CID 2007912) is 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol.
What is the SMILES notation for 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol?
The canonical SMILES for 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol is C[n+]1cccc([C@@H]2CCCC[N@+]2(C)CC#CCC2(O)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol?
The InChIKey is GKZNKWCBZHJMBQ-QCENPCRXSA-N. The full InChI is InChI=1S/C29H32N2O/c1-30-19-11-12-23(22-30)28-17-7-9-20-31(28,2)21-10-8-18-29(32)26-15-5-3-13-24(26)25-14-4-6-16-27(25)29/h3-6,11-16,19,22,28,32H,7,9,17-18,20-21H2,1-2H3/q+2/t28-,31+/m0/s1.
What are the key properties of 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol?
9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol has a molecular weight of 424.59 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(1R,2S)-1-methyl-2-(1-methylpyridin-1-ium-3-yl)piperidin-1-ium-1-yl]but-2-ynyl]fluoren-9-ol is sourced from PubChem (CID 2007912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).