4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate

C43H53ClF3N3O5Si — CID 159561416

IUPAC4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCCCC3)cc21
InChIInChI=1S/C43H53ClF3N3O5Si/c1-56(2)33-27-29(49-19-8-5-9-20-49)13-15-31(33)35(32-16-14-30(28-34(32)56)50-21-10-6-11-22-50)36-37(43(52)53)40(46)41(47)38(39(36)45)42(51)48-18-24-55-26-25-54-23-12-4-3-7-17-44/h13-16,27-28H,3-12,17-26H2,1-2H3,(H-,48,51,52,53)
InChIKeySYXOBZDKWBLSHA-UHFFFAOYSA-N
MW812.45 g/mol
LogP6.42
Rot. Bonds16

About 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate

4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate (PubChem CID 159561416) has the molecular formula C43H53ClF3N3O5Si and a molecular weight of 812.45 g/mol. Its IUPAC name is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate.

Molecular Properties

Compound Name4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
PubChem CID159561416
Molecular FormulaC43H53ClF3N3O5Si
Molecular Weight812.45 g/mol
Exact Mass811.34
IUPAC Name4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCCCC3)cc21
InChIInChI=1S/C43H53ClF3N3O5Si/c1-56(2)33-27-29(49-19-8-5-9-20-49)13-15-31(33)35(32-16-14-30(28-34(32)56)50-21-10-6-11-22-50)36-37(43(52)53)40(46)41(47)38(39(36)45)42(51)48-18-24-55-26-25-54-23-12-4-3-7-17-44/h13-16,27-28H,3-12,17-26H2,1-2H3,(H-,48,51,52,53)
InChIKeySYXOBZDKWBLSHA-UHFFFAOYSA-N
XLogP6.42
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.45
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?
The IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate (CID 159561416) is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate.
What is the SMILES notation for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?
The canonical SMILES for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate is C[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCCCC3)cc21.
What is the InChIKey of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?
The InChIKey is SYXOBZDKWBLSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53ClF3N3O5Si/c1-56(2)33-27-29(49-19-8-5-9-20-49)13-15-31(33)35(32-16-14-30(28-34(32)56)50-21-10-6-11-22-50)36-37(43(52)53)40(46)41(47)38(39(36)45)42(51)48-18-24-55-26-25-54-23-12-4-3-7-17-44/h13-16,27-28H,3-12,17-26H2,1-2H3,(H-,48,51,52,53).
What are the key properties of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate has a molecular weight of 812.45 g/mol, XLogP of 6.42, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate is sourced from PubChem (CID 159561416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).