methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene

C35H24N8O3S — CID 123182961

IUPACmethanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene
SMILESCS(=O)(=O)O.Cn1c2c3ccccc3c1=Nc1c3ccccc3c3n1C1n4c(c5ccccc5c4N=c4c5ccccc5c(n41)=N3)N=2
InChIInChI=1S/C34H20N8.CH4O3S/c1-39-26-18-10-2-3-11-19(18)27(39)36-29-21-13-5-7-15-23(21)31-38-33-25-17-9-8-16-24(25)32-37-30-22-14-6-4-12-20(22)28(35-26)40(30)34(41(29)31)42(32)33;1-5(2,3)4/h2-17,34H,1H3;1H3,(H,2,3,4)
InChIKeyCXTXTORPHKMIGD-UHFFFAOYSA-N
MW636.70 g/mol
LogP4.84
Rot. Bonds

About methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene

methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene (PubChem CID 123182961) has the molecular formula C35H24N8O3S and a molecular weight of 636.70 g/mol. Its IUPAC name is methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene.

Molecular Properties

Compound Namemethanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene
PubChem CID123182961
Molecular FormulaC35H24N8O3S
Molecular Weight636.70 g/mol
Exact Mass636.17
IUPAC Namemethanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene
SMILESCS(=O)(=O)O.Cn1c2c3ccccc3c1=Nc1c3ccccc3c3n1C1n4c(c5ccccc5c4N=c4c5ccccc5c(n41)=N3)N=2
InChIInChI=1S/C34H20N8.CH4O3S/c1-39-26-18-10-2-3-11-19(18)27(39)36-29-21-13-5-7-15-23(21)31-38-33-25-17-9-8-16-24(25)32-37-30-22-14-6-4-12-20(22)28(35-26)40(30)34(41(29)31)42(32)33;1-5(2,3)4/h2-17,34H,1H3;1H3,(H,2,3,4)
InChIKeyCXTXTORPHKMIGD-UHFFFAOYSA-N
XLogP4.84
TPSA123.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene?
The IUPAC name of methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene (CID 123182961) is methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene.
What is the SMILES notation for methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene?
The canonical SMILES for methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene is CS(=O)(=O)O.Cn1c2c3ccccc3c1=Nc1c3ccccc3c3n1C1n4c(c5ccccc5c4N=c4c5ccccc5c(n41)=N3)N=2.
What is the InChIKey of methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene?
The InChIKey is CXTXTORPHKMIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N8.CH4O3S/c1-39-26-18-10-2-3-11-19(18)27(39)36-29-21-13-5-7-15-23(21)31-38-33-25-17-9-8-16-24(25)32-37-30-22-14-6-4-12-20(22)28(35-26)40(30)34(41(29)31)42(32)33;1-5(2,3)4/h2-17,34H,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene?
methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene has a molecular weight of 636.70 g/mol, XLogP of 4.84, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;41-methyl-2,11,20,29,38,39,40,41-octazaundecacyclo[19.17.1.13,37.112,19.02,10.04,9.013,18.022,27.028,39.030,38.031,36]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene is sourced from PubChem (CID 123182961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).