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

C38H52N2O4 — CID 54051263

IUPAC1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(CCCCCCCCCCCCn2c(O)c3c(c2O)C2(CCC=C)C=CC3C2)c1O
InChIInChI=1S/C38H52N2O4/c1-3-5-19-37-21-17-27(25-37)29-31(37)35(43)39(33(29)41)23-15-13-11-9-7-8-10-12-14-16-24-40-34(42)30-28-18-22-38(26-28,20-6-4-2)32(30)36(40)44/h3-4,17-18,21-22,27-28,41-44H,1-2,5-16,19-20,23-26H2
InChIKeyLTAIZWKEMURTCW-UHFFFAOYSA-N
MW600.84 g/mol
LogP9.24
Rot. Bonds19

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

1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54051263) has the molecular formula C38H52N2O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54051263
Molecular FormulaC38H52N2O4
Molecular Weight600.84 g/mol
Exact Mass600.39
IUPAC Name1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCCC12C=CC(C1)c1c2c(O)n(CCCCCCCCCCCCn2c(O)c3c(c2O)C2(CCC=C)C=CC3C2)c1O
InChIInChI=1S/C38H52N2O4/c1-3-5-19-37-21-17-27(25-37)29-31(37)35(43)39(33(29)41)23-15-13-11-9-7-8-10-12-14-16-24-40-34(42)30-28-18-22-38(26-28,20-6-4-2)32(30)36(40)44/h3-4,17-18,21-22,27-28,41-44H,1-2,5-16,19-20,23-26H2
InChIKeyLTAIZWKEMURTCW-UHFFFAOYSA-N
XLogP9.24
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 59.24
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 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-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 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54051263) is 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCCC12C=CC(C1)c1c2c(O)n(CCCCCCCCCCCCn2c(O)c3c(c2O)C2(CCC=C)C=CC3C2)c1O.
What is the InChIKey of 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is LTAIZWKEMURTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O4/c1-3-5-19-37-21-17-27(25-37)29-31(37)35(43)39(33(29)41)23-15-13-11-9-7-8-10-12-14-16-24-40-34(42)30-28-18-22-38(26-28,20-6-4-2)32(30)36(40)44/h3-4,17-18,21-22,27-28,41-44H,1-2,5-16,19-20,23-26H2.
What are the key properties of 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 600.84 g/mol, XLogP of 9.24, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[12-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)dodecyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54051263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).