4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C36H48N2O4 — CID 54131254

IUPAC4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(CCCCCCCCCCCCn2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O
InChIInChI=1S/C36H48N2O4/c1-3-17-35-19-15-25(23-35)27-29(35)33(41)37(31(27)39)21-13-11-9-7-5-6-8-10-12-14-22-38-32(40)28-26-16-20-36(24-26,18-4-2)30(28)34(38)42/h3-4,15-16,19-20,25-26,39-42H,1-2,5-14,17-18,21-24H2
InChIKeyNUNMTFPRHZBIMU-UHFFFAOYSA-N
MW572.79 g/mol
LogP8.46
Rot. Bonds17

About 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54131254) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54131254
Molecular FormulaC36H48N2O4
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Name4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(CCCCCCCCCCCCn2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O
InChIInChI=1S/C36H48N2O4/c1-3-17-35-19-15-25(23-35)27-29(35)33(41)37(31(27)39)21-13-11-9-7-5-6-8-10-12-14-22-38-32(40)28-26-16-20-36(24-26,18-4-2)30(28)34(38)42/h3-4,15-16,19-20,25-26,39-42H,1-2,5-14,17-18,21-24H2
InChIKeyNUNMTFPRHZBIMU-UHFFFAOYSA-N
XLogP8.46
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54131254) is 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCC12C=CC(C1)c1c2c(O)n(CCCCCCCCCCCCn2c(O)c3c(c2O)C2(CC=C)C=CC3C2)c1O.
What is the InChIKey of 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is NUNMTFPRHZBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-3-17-35-19-15-25(23-35)27-29(35)33(41)37(31(27)39)21-13-11-9-7-5-6-8-10-12-14-22-38-32(40)28-26-16-20-36(24-26,18-4-2)30(28)34(38)42/h3-4,15-16,19-20,25-26,39-42H,1-2,5-14,17-18,21-24H2.
What are the key properties of 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 572.79 g/mol, XLogP of 8.46, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54131254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).