4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine

C81H150N6S3 — CID 15828805

IUPAC4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1nc2c(s1)c1nc(N(CCCCCCCCCCCC)CCCCCCCCCCCC)sc1c1nc(N(CCCCCCCCCCCC)CCCCCCCCCCCC)sc21
InChIInChI=1S/C81H150N6S3/c1-7-13-19-25-31-37-43-49-55-61-67-85(68-62-56-50-44-38-32-26-20-14-8-2)79-82-73-76(88-79)74-78(90-80(83-74)86(69-63-57-51-45-39-33-27-21-15-9-3)70-64-58-52-46-40-34-28-22-16-10-4)75-77(73)89-81(84-75)87(71-65-59-53-47-41-35-29-23-17-11-5)72-66-60-54-48-42-36-30-24-18-12-6/h7-72H2,1-6H3
InChIKeyYFCQYRABTGCOEA-UHFFFAOYSA-N
MW1304.33 g/mol
LogP29.46
Rot. Bonds69

About 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine

4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine (PubChem CID 15828805) has the molecular formula C81H150N6S3 and a molecular weight of 1304.33 g/mol. Its IUPAC name is 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine.

Molecular Properties

Compound Name4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine
PubChem CID15828805
Molecular FormulaC81H150N6S3
Molecular Weight1304.33 g/mol
Exact Mass1303.11
IUPAC Name4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1nc2c(s1)c1nc(N(CCCCCCCCCCCC)CCCCCCCCCCCC)sc1c1nc(N(CCCCCCCCCCCC)CCCCCCCCCCCC)sc21
InChIInChI=1S/C81H150N6S3/c1-7-13-19-25-31-37-43-49-55-61-67-85(68-62-56-50-44-38-32-26-20-14-8-2)79-82-73-76(88-79)74-78(90-80(83-74)86(69-63-57-51-45-39-33-27-21-15-9-3)70-64-58-52-46-40-34-28-22-16-10-4)75-77(73)89-81(84-75)87(71-65-59-53-47-41-35-29-23-17-11-5)72-66-60-54-48-42-36-30-24-18-12-6/h7-72H2,1-6H3
InChIKeyYFCQYRABTGCOEA-UHFFFAOYSA-N
XLogP29.46
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds69
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.33
LogP ≤ 529.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine with MolForge

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Related Compounds

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CID 141167970
N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine
CID 21063543
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CID 159848569

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine?
The IUPAC name of 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine (CID 15828805) is 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine.
What is the SMILES notation for 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine?
The canonical SMILES for 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1nc2c(s1)c1nc(N(CCCCCCCCCCCC)CCCCCCCCCCCC)sc1c1nc(N(CCCCCCCCCCCC)CCCCCCCCCCCC)sc21.
What is the InChIKey of 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine?
The InChIKey is YFCQYRABTGCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H150N6S3/c1-7-13-19-25-31-37-43-49-55-61-67-85(68-62-56-50-44-38-32-26-20-14-8-2)79-82-73-76(88-79)74-78(90-80(83-74)86(69-63-57-51-45-39-33-27-21-15-9-3)70-64-58-52-46-40-34-28-22-16-10-4)75-77(73)89-81(84-75)87(71-65-59-53-47-41-35-29-23-17-11-5)72-66-60-54-48-42-36-30-24-18-12-6/h7-72H2,1-6H3.
What are the key properties of 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine?
4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine has a molecular weight of 1304.33 g/mol, XLogP of 29.46, 69 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,9-N,9-N,14-N,14-N-hexadodecyl-3,8,13-trithia-5,10,15-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-4,9,14-triamine is sourced from PubChem (CID 15828805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).