2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C28H44N2O4 — CID 57233560

IUPAC2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCCCCCCCCCn1c(O)c3c(c1O)CCCC3)CCCC2
InChIInChI=1S/C28H44N2O4/c31-25-21-15-9-10-16-22(21)26(32)29(25)19-13-7-5-3-1-2-4-6-8-14-20-30-27(33)23-17-11-12-18-24(23)28(30)34/h31-34H,1-20H2
InChIKeyDYYPOUQRGPILBB-UHFFFAOYSA-N
MW472.67 g/mol
LogP6.47
Rot. Bonds13

About 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 57233560) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID57233560
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Name2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCCCCCCCCCn1c(O)c3c(c1O)CCCC3)CCCC2
InChIInChI=1S/C28H44N2O4/c31-25-21-15-9-10-16-22(21)26(32)29(25)19-13-7-5-3-1-2-4-6-8-14-20-30-27(33)23-17-11-12-18-24(23)28(30)34/h31-34H,1-20H2
InChIKeyDYYPOUQRGPILBB-UHFFFAOYSA-N
XLogP6.47
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-[6-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexylamino]hexyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53634025
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-[[2-(Chloromethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53720873
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-(2-Sulfanylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53803150

Frequently Asked Questions

What is the IUPAC name of 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 57233560) is 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCCCCCCCCCCn1c(O)c3c(c1O)CCCC3)CCCC2.
What is the InChIKey of 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is DYYPOUQRGPILBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4/c31-25-21-15-9-10-16-22(21)26(32)29(25)19-13-7-5-3-1-2-4-6-8-14-20-30-27(33)23-17-11-12-18-24(23)28(30)34/h31-34H,1-20H2.
What are the key properties of 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 472.67 g/mol, XLogP of 6.47, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 57233560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).