methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene

C34H19N8O3S- — CID 91439794

IUPACmethanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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-].c1ccc2c3n4c(c2c1)N=c1c2ccccc2c2n1C41n4c(c5ccccc5c4N=c4c5ccccc5c(n41)=N3)N=2
InChIInChI=1S/C33H16N8.CH4O3S/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;1-5(2,3)4/h1-16H;1H3,(H,2,3,4)/p-1
InChIKeyJFRLCNQURRTCCC-UHFFFAOYSA-M
MW619.65 g/mol
LogP3.94
Rot. Bonds

About methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene

methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene (PubChem CID 91439794) has the molecular formula C34H19N8O3S- and a molecular weight of 619.65 g/mol. Its IUPAC name is methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene.

Molecular Properties

Compound Namemethanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene
PubChem CID91439794
Molecular FormulaC34H19N8O3S-
Molecular Weight619.65 g/mol
Exact Mass619.13
IUPAC Namemethanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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-].c1ccc2c3n4c(c2c1)N=c1c2ccccc2c2n1C41n4c(c5ccccc5c4N=c4c5ccccc5c(n41)=N3)N=2
InChIInChI=1S/C33H16N8.CH4O3S/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;1-5(2,3)4/h1-16H;1H3,(H,2,3,4)/p-1
InChIKeyJFRLCNQURRTCCC-UHFFFAOYSA-M
XLogP3.94
TPSA126.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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 methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene (CID 91439794) is methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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 methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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 methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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-].c1ccc2c3n4c(c2c1)N=c1c2ccccc2c2n1C41n4c(c5ccccc5c4N=c4c5ccccc5c(n41)=N3)N=2.
What is the InChIKey of methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene?
The InChIKey is JFRLCNQURRTCCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H16N8.CH4O3S/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;1-5(2,3)4/h1-16H;1H3,(H,2,3,4)/p-1.
What are the key properties of methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37(40)-octadecaene?
methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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 619.65 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;2,11,20,29,38,39,40,41-octazadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]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 91439794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).