2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium

C29H34N5OS+ — CID 147900117

IUPAC2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium
SMILESCCN1CCCCC1c1ccc(-c2cnc3c(c2)c2cc(C#N)ncc2n3COCC[S+](C)C)cc1
InChIInChI=1S/C29H34N5OS/c1-4-33-12-6-5-7-27(33)22-10-8-21(9-11-22)23-15-26-25-16-24(17-30)31-19-28(25)34(29(26)32-18-23)20-35-13-14-36(2)3/h8-11,15-16,18-19,27H,4-7,12-14,20H2,1-3H3/q+1
InChIKeyIECHXCLZJJZBCW-UHFFFAOYSA-N
MW500.69 g/mol
LogP5.52
Rot. Bonds8

About 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium

2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 147900117) has the molecular formula C29H34N5OS+ and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium
PubChem CID147900117
Molecular FormulaC29H34N5OS+
Molecular Weight500.69 g/mol
Exact Mass500.25
IUPAC Name2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium
SMILESCCN1CCCCC1c1ccc(-c2cnc3c(c2)c2cc(C#N)ncc2n3COCC[S+](C)C)cc1
InChIInChI=1S/C29H34N5OS/c1-4-33-12-6-5-7-27(33)22-10-8-21(9-11-22)23-15-26-25-16-24(17-30)31-19-28(25)34(29(26)32-18-23)20-35-13-14-36(2)3/h8-11,15-16,18-19,27H,4-7,12-14,20H2,1-3H3/q+1
InChIKeyIECHXCLZJJZBCW-UHFFFAOYSA-N
XLogP5.52
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium (CID 147900117) is 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium is CCN1CCCCC1c1ccc(-c2cnc3c(c2)c2cc(C#N)ncc2n3COCC[S+](C)C)cc1.
What is the InChIKey of 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium?
The InChIKey is IECHXCLZJJZBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N5OS/c1-4-33-12-6-5-7-27(33)22-10-8-21(9-11-22)23-15-26-25-16-24(17-30)31-19-28(25)34(29(26)32-18-23)20-35-13-14-36(2)3/h8-11,15-16,18-19,27H,4-7,12-14,20H2,1-3H3/q+1.
What are the key properties of 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium?
2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 500.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-12-[4-(1-ethylpiperidin-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 147900117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).