bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)

C24H46N6O8S2 — CID 139195210

About bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)

bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate) (PubChem CID 139195210) has the molecular formula C24H46N6O8S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate).

Molecular Properties

• Compound Name: bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
• PubChem CID: 139195210
• Molecular Formula: C24H46N6O8S2
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.28
• IUPAC Name: bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
• SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.C[NH+]=C(N)N.C[NH+]=C(N)N
• InChI: InChI=1S/2C10H16O4S.2C2H7N3/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;2*1-5-2(3)4/h2*7H,3-6H2,1-2H3,(H,12,13,14);2*1H3,(H4,3,4,5)/t2*7-,10-;;/m11../s1
• InChIKey: OXBNMYKMVXSGLE-PRLUZBMXSA-N
• XLogP: -4.21
• TPSA: 280.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)?

The IUPAC name of bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate) (CID 139195210) is bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate).

What is the SMILES notation for bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)?

The canonical SMILES for bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate) is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.C[NH+]=C(N)N.C[NH+]=C(N)N.

What is the InChIKey of bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)?

The InChIKey is OXBNMYKMVXSGLE-PRLUZBMXSA-N. The full InChI is InChI=1S/2C10H16O4S.2C2H7N3/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;2*1-5-2(3)4/h2*7H,3-6H2,1-2H3,(H,12,13,14);2*1H3,(H4,3,4,5)/t2*7-,10-;;/m11../s1.

What are the key properties of bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)?

bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate) has a molecular weight of 610.80 g/mol, XLogP of -4.21, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate) is sourced from PubChem (CID 139195210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).