methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)

C34H81N15O17S4 — CID 173166840

IUPACmethanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)
SMILESCON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/5C6H13N3O.4CH4O3S/c5*1-10-9-6-4-8-3-5(6)2-7;4*1-5(2,3)4/h5*5,8H,2-4,7H2,1H3;4*1H3,(H,2,3,4)
InChIKeyRYZPWDNGZQENFS-UHFFFAOYSA-N
MW1100.38 g/mol
LogP-6.15
Rot. Bonds10

About methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)

methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine) (PubChem CID 173166840) has the molecular formula C34H81N15O17S4 and a molecular weight of 1100.38 g/mol. Its IUPAC name is methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine).

Molecular Properties

Compound Namemethanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)
PubChem CID173166840
Molecular FormulaC34H81N15O17S4
Molecular Weight1100.38 g/mol
Exact Mass1099.48
IUPAC Namemethanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)
SMILESCON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/5C6H13N3O.4CH4O3S/c5*1-10-9-6-4-8-3-5(6)2-7;4*1-5(2,3)4/h5*5,8H,2-4,7H2,1H3;4*1H3,(H,2,3,4)
InChIKeyRYZPWDNGZQENFS-UHFFFAOYSA-N
XLogP-6.15
TPSA515.68 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.38
LogP ≤ 5-6.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)?
The IUPAC name of methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine) (CID 173166840) is methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine).
What is the SMILES notation for methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)?
The canonical SMILES for methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine) is CON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CON=C1CNCC1CN.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)?
The InChIKey is RYZPWDNGZQENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/5C6H13N3O.4CH4O3S/c5*1-10-9-6-4-8-3-5(6)2-7;4*1-5(2,3)4/h5*5,8H,2-4,7H2,1H3;4*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)?
methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine) has a molecular weight of 1100.38 g/mol, XLogP of -6.15, 10 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine) is sourced from PubChem (CID 173166840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).