5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine

C30H29NS3 — CID 144884039

IUPAC5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine
SMILESCCCCCCCCNc1ccc(-c2cc3cc4ccc5cc6ccsc6cc5c4cc3s2)s1
InChIInChI=1S/C30H29NS3/c1-2-3-4-5-6-7-13-31-30-11-10-26(34-30)29-17-23-16-21-9-8-20-15-22-12-14-32-27(22)18-24(20)25(21)19-28(23)33-29/h8-12,14-19,31H,2-7,13H2,1H3
InChIKeyDPOIYRAEQDBVFW-UHFFFAOYSA-N
MW499.77 g/mol
LogP10.92
Rot. Bonds9

About 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine

5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine (PubChem CID 144884039) has the molecular formula C30H29NS3 and a molecular weight of 499.77 g/mol. Its IUPAC name is 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine.

Molecular Properties

Compound Name5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine
PubChem CID144884039
Molecular FormulaC30H29NS3
Molecular Weight499.77 g/mol
Exact Mass499.15
IUPAC Name5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine
SMILESCCCCCCCCNc1ccc(-c2cc3cc4ccc5cc6ccsc6cc5c4cc3s2)s1
InChIInChI=1S/C30H29NS3/c1-2-3-4-5-6-7-13-31-30-11-10-26(34-30)29-17-23-16-21-9-8-20-15-22-12-14-32-27(22)18-24(20)25(21)19-28(23)33-29/h8-12,14-19,31H,2-7,13H2,1H3
InChIKeyDPOIYRAEQDBVFW-UHFFFAOYSA-N
XLogP10.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.77
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine?
The IUPAC name of 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine (CID 144884039) is 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine.
What is the SMILES notation for 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine?
The canonical SMILES for 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine is CCCCCCCCNc1ccc(-c2cc3cc4ccc5cc6ccsc6cc5c4cc3s2)s1.
What is the InChIKey of 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine?
The InChIKey is DPOIYRAEQDBVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NS3/c1-2-3-4-5-6-7-13-31-30-11-10-26(34-30)29-17-23-16-21-9-8-20-15-22-12-14-32-27(22)18-24(20)25(21)19-28(23)33-29/h8-12,14-19,31H,2-7,13H2,1H3.
What are the key properties of 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine?
5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine has a molecular weight of 499.77 g/mol, XLogP of 10.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine is sourced from PubChem (CID 144884039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).