4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide

C22H25BrN2O2S — CID 139025858

IUPAC4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide
SMILESC[N+]12CCCC1Cc1c2[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.[Br-]
InChIInChI=1S/C22H25N2O2S.BrH/c1-24-12-5-6-17(24)15-20-19-14-16(9-10-21(19)23-22(20)24)11-13-27(25,26)18-7-3-2-4-8-18;/h2-4,7-10,14,17,23H,5-6,11-13,15H2,1H3;1H/q+1;/p-1
InChIKeyBDGNNLLRNWTLIB-UHFFFAOYSA-M
MW461.43 g/mol
LogP0.84
Rot. Bonds4

About 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide

4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide (PubChem CID 139025858) has the molecular formula C22H25BrN2O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide
PubChem CID139025858
Molecular FormulaC22H25BrN2O2S
Molecular Weight461.43 g/mol
Exact Mass460.08
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide
SMILESC[N+]12CCCC1Cc1c2[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.[Br-]
InChIInChI=1S/C22H25N2O2S.BrH/c1-24-12-5-6-17(24)15-20-19-14-16(9-10-21(19)23-22(20)24)11-13-27(25,26)18-7-3-2-4-8-18;/h2-4,7-10,14,17,23H,5-6,11-13,15H2,1H3;1H/q+1;/p-1
InChIKeyBDGNNLLRNWTLIB-UHFFFAOYSA-M
XLogP0.84
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide (CID 139025858) is 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide is C[N+]12CCCC1Cc1c2[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.[Br-].
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide?
The InChIKey is BDGNNLLRNWTLIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2O2S.BrH/c1-24-12-5-6-17(24)15-20-19-14-16(9-10-21(19)23-22(20)24)11-13-27(25,26)18-7-3-2-4-8-18;/h2-4,7-10,14,17,23H,5-6,11-13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide?
4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide has a molecular weight of 461.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide is sourced from PubChem (CID 139025858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).