3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol

C26H32N2O — CID 541313

IUPAC3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol
SMILESCCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIInChI=1S/C26H32N2O/c1-2-3-4-7-14-28-15-13-26(19-9-8-10-21(29)16-19)18-20(28)17-24-25(26)22-11-5-6-12-23(22)27-24/h5-6,8-12,16,20,27,29H,2-4,7,13-15,17-18H2,1H3
InChIKeyXLGJTNDMPQXWQX-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.76
Rot. Bonds6

About 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol

3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol (PubChem CID 541313) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol.

Molecular Properties

Compound Name3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol
PubChem CID541313
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol
SMILESCCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIInChI=1S/C26H32N2O/c1-2-3-4-7-14-28-15-13-26(19-9-8-10-21(29)16-19)18-20(28)17-24-25(26)22-11-5-6-12-23(22)27-24/h5-6,8-12,16,20,27,29H,2-4,7,13-15,17-18H2,1H3
InChIKeyXLGJTNDMPQXWQX-UHFFFAOYSA-N
XLogP5.76
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
The IUPAC name of 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol (CID 541313) is 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol.
What is the SMILES notation for 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
The canonical SMILES for 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol is CCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12.
What is the InChIKey of 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
The InChIKey is XLGJTNDMPQXWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O/c1-2-3-4-7-14-28-15-13-26(19-9-8-10-21(29)16-19)18-20(28)17-24-25(26)22-11-5-6-12-23(22)27-24/h5-6,8-12,16,20,27,29H,2-4,7,13-15,17-18H2,1H3.
What are the key properties of 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol?
3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol has a molecular weight of 388.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-hexyl-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl)phenol is sourced from PubChem (CID 541313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).