N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine

C30H40N2O2S4 — CID 130211709

IUPACN-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine
SMILESCCCCCCCCNOc1c2sc3ccsc3c2c(ONCCCCCCCC)c2c1sc1ccsc12
InChIInChI=1S/C30H40N2O2S4/c1-3-5-7-9-11-13-17-31-33-25-23-27-21(15-19-35-27)37-29(23)26(34-32-18-14-12-10-8-6-4-2)30-24(25)28-22(38-30)16-20-36-28/h15-16,19-20,31-32H,3-14,17-18H2,1-2H3
InChIKeyGLIQFABIKIMZEH-UHFFFAOYSA-N
MW588.93 g/mol
LogP11.03
Rot. Bonds18

About N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine

N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine (PubChem CID 130211709) has the molecular formula C30H40N2O2S4 and a molecular weight of 588.93 g/mol. Its IUPAC name is N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine.

Molecular Properties

Compound NameN-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine
PubChem CID130211709
Molecular FormulaC30H40N2O2S4
Molecular Weight588.93 g/mol
Exact Mass588.20
IUPAC NameN-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine
SMILESCCCCCCCCNOc1c2sc3ccsc3c2c(ONCCCCCCCC)c2c1sc1ccsc12
InChIInChI=1S/C30H40N2O2S4/c1-3-5-7-9-11-13-17-31-33-25-23-27-21(15-19-35-27)37-29(23)26(34-32-18-14-12-10-8-6-4-2)30-24(25)28-22(38-30)16-20-36-28/h15-16,19-20,31-32H,3-14,17-18H2,1-2H3
InChIKeyGLIQFABIKIMZEH-UHFFFAOYSA-N
XLogP11.03
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine?
The IUPAC name of N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine (CID 130211709) is N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine.
What is the SMILES notation for N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine?
The canonical SMILES for N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine is CCCCCCCCNOc1c2sc3ccsc3c2c(ONCCCCCCCC)c2c1sc1ccsc12.
What is the InChIKey of N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine?
The InChIKey is GLIQFABIKIMZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2S4/c1-3-5-7-9-11-13-17-31-33-25-23-27-21(15-19-35-27)37-29(23)26(34-32-18-14-12-10-8-6-4-2)30-24(25)28-22(38-30)16-20-36-28/h15-16,19-20,31-32H,3-14,17-18H2,1-2H3.
What are the key properties of N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine?
N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine has a molecular weight of 588.93 g/mol, XLogP of 11.03, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine is sourced from PubChem (CID 130211709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).