2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine

C35H34N4S — CID 174806032

About 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine

2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine (PubChem CID 174806032) has the molecular formula C35H34N4S and a molecular weight of 542.75 g/mol. Its IUPAC name is 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine.

Molecular Properties

• Compound Name: 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine
• PubChem CID: 174806032
• Molecular Formula: C35H34N4S
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine
• SMILES: CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.NC1=NCC2c3ccccc3Cc3ccccc3N12
• InChI: InChI=1S/C19H19NS.C16H15N3/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h2-9H,10-13H2,1H3;1-8,15H,9-10H2,(H2,17,18)
• InChIKey: PCIAWIZQXBENAQ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 44.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine?

The IUPAC name of 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine (CID 174806032) is 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine.

What is the SMILES notation for 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine?

The canonical SMILES for 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine is CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.NC1=NCC2c3ccccc3Cc3ccccc3N12.

What is the InChIKey of 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine?

The InChIKey is PCIAWIZQXBENAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS.C16H15N3/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h2-9H,10-13H2,1H3;1-8,15H,9-10H2,(H2,17,18).

What are the key properties of 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine?

2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine has a molecular weight of 542.75 g/mol, XLogP of 7.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine is sourced from PubChem (CID 174806032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).