tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)

C96H160N8O16S4 — CID 139181058

IUPACtetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)
SMILESCC1(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.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[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2
InChIInChI=1S/4C14H24N2.4C10H16O4S/c4*1-16-13-10-8-6-4-2-3-5-7-9-11-14(16)15-12-13;4*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4*12H,2-11H2,1H3;4*7H,3-6H2,1-2H3,(H,12,13,14)/t;;;;4*7-,10-/m....1111/s1
InChIKeyCTKKWZRWGLTGKZ-UBUGMJSCSA-N
MW1810.64 g/mol
LogP15.94
Rot. Bonds8

About tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)

tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene) (PubChem CID 139181058) has the molecular formula C96H160N8O16S4 and a molecular weight of 1810.64 g/mol. Its IUPAC name is tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene).

Molecular Properties

Compound Nametetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)
PubChem CID139181058
Molecular FormulaC96H160N8O16S4
Molecular Weight1810.64 g/mol
Exact Mass1809.08
IUPAC Nametetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)
SMILESCC1(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.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[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2
InChIInChI=1S/4C14H24N2.4C10H16O4S/c4*1-16-13-10-8-6-4-2-3-5-7-9-11-14(16)15-12-13;4*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4*12H,2-11H2,1H3;4*7H,3-6H2,1-2H3,(H,12,13,14)/t;;;;4*7-,10-/m....1111/s1
InChIKeyCTKKWZRWGLTGKZ-UBUGMJSCSA-N
XLogP15.94
TPSA375.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.64
LogP ≤ 515.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)?
The IUPAC name of tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene) (CID 139181058) is tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene).
What is the SMILES notation for tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)?
The canonical SMILES for tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene) 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.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[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2.C[n+]1c2c[nH]c1CCCCCCCCCC2.
What is the InChIKey of tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)?
The InChIKey is CTKKWZRWGLTGKZ-UBUGMJSCSA-N. The full InChI is InChI=1S/4C14H24N2.4C10H16O4S/c4*1-16-13-10-8-6-4-2-3-5-7-9-11-14(16)15-12-13;4*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4*12H,2-11H2,1H3;4*7H,3-6H2,1-2H3,(H,12,13,14)/t;;;;4*7-,10-/m....1111/s1.
What are the key properties of tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)?
tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene) has a molecular weight of 1810.64 g/mol, XLogP of 15.94, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene) is sourced from PubChem (CID 139181058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).