bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride

C107H122ClN3O20S2 — CID 157394345

About bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride

bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride (PubChem CID 157394345) has the molecular formula C107H122ClN3O20S2 and a molecular weight of 1869.74 g/mol. Its IUPAC name is bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride.

Molecular Properties

• Compound Name: bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride
• PubChem CID: 157394345
• Molecular Formula: C107H122ClN3O20S2
• Molecular Weight: 1869.74 g/mol
• Exact Mass: 1867.78
• IUPAC Name: bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride
• SMILES: CC1(C)C2CCC1(C(=O)S(=O)[O-])C(=O)C2.CC1(C)C2CCC1(C(=O)S(=O)[O-])C(=O)C2.CC1=C(c2ccc(O)cc2)C(c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21.CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21.CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21.[Cl-]
• InChI: InChI=1S/3C29H31NO4.2C10H14O4S.ClH/c3*1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;2*1-9(2)6-3-4-10(9,7(11)5-6)8(12)15(13)14;/h3*5-14,19,29,31-32H,2-4,15-18H2,1H3;2*6H,3-5H2,1-2H3,(H,13,14);1H/t2*29-;;;;/m00..../s1
• InChIKey: WFQPQPASEVFBPC-NNEXEFAMSA-N
• XLogP: 12.41
• TPSA: 338.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.74
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride?

The IUPAC name of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride (CID 157394345) is bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride.

What is the SMILES notation for bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride?

The canonical SMILES for bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride is CC1(C)C2CCC1(C(=O)S(=O)[O-])C(=O)C2.CC1(C)C2CCC1(C(=O)S(=O)[O-])C(=O)C2.CC1=C(c2ccc(O)cc2)C(c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21.CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21.CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21.[Cl-].

What is the InChIKey of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride?

The InChIKey is WFQPQPASEVFBPC-NNEXEFAMSA-N. The full InChI is InChI=1S/3C29H31NO4.2C10H14O4S.ClH/c3*1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;2*1-9(2)6-3-4-10(9,7(11)5-6)8(12)15(13)14;/h3*5-14,19,29,31-32H,2-4,15-18H2,1H3;2*6H,3-5H2,1-2H3,(H,13,14);1H/t2*29-;;;;/m00..../s1.

What are the key properties of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride?

bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride has a molecular weight of 1869.74 g/mol, XLogP of 12.41, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride is sourced from PubChem (CID 157394345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).