benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

About benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 145300315) has the molecular formula C29H30Cl2N3O2S+ and a molecular weight of 555.55 g/mol. Its IUPAC name is benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Name	benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID	145300315
Molecular Formula	C29H30Cl2N3O2S+
Molecular Weight	555.55 g/mol
Exact Mass	554.14
IUPAC Name	benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILES	O=C(OCc1ccccc1)N1CCC2CC1c1cc(N3CC[NH+](Sc4cc(Cl)cc(Cl)c4)CC3)ccc12
InChI	InChI=1S/C29H29Cl2N3O2S/c30-22-15-23(31)17-25(16-22)37-33-12-10-32(11-13-33)24-6-7-26-21-8-9-34(28(14-21)27(26)18-24)29(35)36-19-20-4-2-1-3-5-20/h1-7,15-18,21,28H,8-14,19H2/p+1
InChIKey	BFAPFDLFSGFOOZ-UHFFFAOYSA-O
XLogP	5.98
TPSA	37.22 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The IUPAC name of benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 145300315) is benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

What is the SMILES notation for benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The canonical SMILES for benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCc1ccccc1)N1CCC2CC1c1cc(N3CC[NH+](Sc4cc(Cl)cc(Cl)c4)CC3)ccc12.

What is the InChIKey of benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The InChIKey is BFAPFDLFSGFOOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29Cl2N3O2S/c30-22-15-23(31)17-25(16-22)37-33-12-10-32(11-13-33)24-6-7-26-21-8-9-34(28(14-21)27(26)18-24)29(35)36-19-20-4-2-1-3-5-20/h1-7,15-18,21,28H,8-14,19H2/p+1.

What are the key properties of benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 555.55 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 145300315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).