N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine

C26H25NS5 — CID 130211024

IUPACN-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine
SMILESCCCCCCCCNc1ccc(-c2cc3sc4cc5sc6ccsc6c5cc4c3s2)s1
InChIInChI=1S/C26H25NS5/c1-2-3-4-5-6-7-11-27-24-9-8-18(31-24)22-15-23-26(32-22)17-13-16-20(14-21(17)30-23)29-19-10-12-28-25(16)19/h8-10,12-15,27H,2-7,11H2,1H3
InChIKeyJIXPSRMLGIXTES-UHFFFAOYSA-N
MW511.83 g/mol
LogP11.05
Rot. Bonds9

About N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine

N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine (PubChem CID 130211024) has the molecular formula C26H25NS5 and a molecular weight of 511.83 g/mol. Its IUPAC name is N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine.

Molecular Properties

Compound NameN-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine
PubChem CID130211024
Molecular FormulaC26H25NS5
Molecular Weight511.83 g/mol
Exact Mass511.06
IUPAC NameN-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine
SMILESCCCCCCCCNc1ccc(-c2cc3sc4cc5sc6ccsc6c5cc4c3s2)s1
InChIInChI=1S/C26H25NS5/c1-2-3-4-5-6-7-11-27-24-9-8-18(31-24)22-15-23-26(32-22)17-13-16-20(14-21(17)30-23)29-19-10-12-28-25(16)19/h8-10,12-15,27H,2-7,11H2,1H3
InChIKeyJIXPSRMLGIXTES-UHFFFAOYSA-N
XLogP11.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine?
The IUPAC name of N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine (CID 130211024) is N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine.
What is the SMILES notation for N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine?
The canonical SMILES for N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine is CCCCCCCCNc1ccc(-c2cc3sc4cc5sc6ccsc6c5cc4c3s2)s1.
What is the InChIKey of N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine?
The InChIKey is JIXPSRMLGIXTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NS5/c1-2-3-4-5-6-7-11-27-24-9-8-18(31-24)22-15-23-26(32-22)17-13-16-20(14-21(17)30-23)29-19-10-12-28-25(16)19/h8-10,12-15,27H,2-7,11H2,1H3.
What are the key properties of N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine?
N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine has a molecular weight of 511.83 g/mol, XLogP of 11.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-5-(5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1,3(10),4(8),6,11,14(18),15-heptaen-6-yl)thiophen-2-amine is sourced from PubChem (CID 130211024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).