(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol

C24H31N3O2+2 — CID 7730825

IUPAC(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESC=C(C)C[NH+]1CC[NH+](C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C24H29N3O2/c1-18(2)15-26-11-13-27(14-12-26)16-19(28)17-29-25-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,19,28H,1,11-17H2,2H3/p+2/t19-/m1/s1
InChIKeyXGLCTIBCAKEPDC-LJQANCHMSA-P
MW393.53 g/mol
LogP0.16
Rot. Bonds7

About (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol

(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 7730825) has the molecular formula C24H31N3O2+2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID7730825
Molecular FormulaC24H31N3O2+2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESC=C(C)C[NH+]1CC[NH+](C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C24H29N3O2/c1-18(2)15-26-11-13-27(14-12-26)16-19(28)17-29-25-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,19,28H,1,11-17H2,2H3/p+2/t19-/m1/s1
InChIKeyXGLCTIBCAKEPDC-LJQANCHMSA-P
XLogP0.16
TPSA50.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 7730793
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propoxy]phenoxy]-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7232193
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
(2R)-1-(fluoren-9-ylideneamino)oxy-3-(3-methylbutylamino)propan-2-ol
CID 2146002
1-(3,5-dimethylpiperidin-1-yl)-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 16896476
(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 7730801
(2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate
CID 2147181
1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 16798753
2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 2146004
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 28868788
methyl (2R)-3-(fluoren-9-ylideneamino)oxy-2-methylpropanoate
CID 11748451

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol (CID 7730825) is (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol is C=C(C)C[NH+]1CC[NH+](C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is XGLCTIBCAKEPDC-LJQANCHMSA-P. The full InChI is InChI=1S/C24H29N3O2/c1-18(2)15-26-11-13-27(14-12-26)16-19(28)17-29-25-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,19,28H,1,11-17H2,2H3/p+2/t19-/m1/s1.
What are the key properties of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol?
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 393.53 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 7730825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).