methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)

C88H115N3O36S10 — CID 173402104

IUPACmethanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)
SMILESCC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/3C26H25NO2.10CH4O3S/c3*1-26(16-29,13-14-28)27-15-18-11-12-23-21-9-3-6-17-5-2-8-20(24(17)21)22-10-4-7-19(18)25(22)23;10*1-5(2,3)4/h3*2-12,27-29H,13-16H2,1H3;10*1H3,(H,2,3,4)
InChIKeyNPQYJFKCTKIQMG-UHFFFAOYSA-N
MW2111.54 g/mol
LogP9.92
Rot. Bonds18

About methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)

methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) (PubChem CID 173402104) has the molecular formula C88H115N3O36S10 and a molecular weight of 2111.54 g/mol. Its IUPAC name is methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol).

Molecular Properties

Compound Namemethanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)
PubChem CID173402104
Molecular FormulaC88H115N3O36S10
Molecular Weight2111.54 g/mol
Exact Mass2109.45
IUPAC Namemethanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)
SMILESCC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/3C26H25NO2.10CH4O3S/c3*1-26(16-29,13-14-28)27-15-18-11-12-23-21-9-3-6-17-5-2-8-20(24(17)21)22-10-4-7-19(18)25(22)23;10*1-5(2,3)4/h3*2-12,27-29H,13-16H2,1H3;10*1H3,(H,2,3,4)
InChIKeyNPQYJFKCTKIQMG-UHFFFAOYSA-N
XLogP9.92
TPSA701.17 Ų
H-Bond Donors19
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002111.54
LogP ≤ 59.92
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (1:1)
CID 57061
2-[[12-[[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
CID 44531664
1,3-propanediol, 2-((benz(a)anthracen-7-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149305
1,3-propanediol, 2-methyl-2-((5-naphthacenylmethyl)amino)-, methanesulfonate (salt)
CID 149309
1,3-propanediol, 2-((benzo(c)phenanthren-5-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149311
1,3-propanediol, 2-((benz(a)anthracen-3-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149313
1,3-propanediol, 2-((6-acephenanthrylenylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149319
1,3-propanediol, 2-((benzo(a)pyren-6-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149321
1,3-propanediol, 2-((3-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 150405
1,3-propanediol, 2-((2-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 150411
1,3-propanediol, 2-((4-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 197292
2-[[12-[[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol
CID 44531665

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
The IUPAC name of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) (CID 173402104) is methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol).
What is the SMILES notation for methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
The canonical SMILES for methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) is CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
The InChIKey is NPQYJFKCTKIQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H25NO2.10CH4O3S/c3*1-26(16-29,13-14-28)27-15-18-11-12-23-21-9-3-6-17-5-2-8-20(24(17)21)22-10-4-7-19(18)25(22)23;10*1-5(2,3)4/h3*2-12,27-29H,13-16H2,1H3;10*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) has a molecular weight of 2111.54 g/mol, XLogP of 9.92, 18 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) is sourced from PubChem (CID 173402104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).