3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid

C144H316O48S32Si13 — CID 134814783

IUPAC3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid
SMILESC[Si](CCCSCCCS(=O)(=O)O)(CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)(CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O
InChIInChI=1S/C144H316O48S32Si13/c1-225(105-29-73-193-57-13-89-209(145,146)147,106-30-74-194-58-14-90-210(148,149)150)121-45-129-233(9,130-46-122-226(2,107-31-75-195-59-15-91-211(151,152)153)108-32-76-196-60-16-92-212(154,155)156)137-53-141-237(142-54-138-234(10,131-47-123-227(3,109-33-77-197-61-17-93-213(157,158)159)110-34-78-198-62-18-94-214(160,161)162)132-48-124-228(4,111-35-79-199-63-19-95-215(163,164)165)112-36-80-200-64-20-96-216(166,167)168,143-55-139-235(11,133-49-125-229(5,113-37-81-201-65-21-97-217(169,170)171)114-38-82-202-66-22-98-218(172,173)174)134-50-126-230(6,115-39-83-203-67-23-99-219(175,176)177)116-40-84-204-68-24-100-220(178,179)180)144-56-140-236(12,135-51-127-231(7,117-41-85-205-69-25-101-221(181,182)183)118-42-86-206-70-26-102-222(184,185)186)136-52-128-232(8,119-43-87-207-71-27-103-223(187,188)189)120-44-88-208-72-28-104-224(190,191)192/h13-144H2,1-12H3,(H,145,146,147)(H,148,149,150)(H,151,152,153)(H,154,155,156)(H,157,158,159)(H,160,161,162)(H,163,164,165)(H,166,167,168)(H,169,170,171)(H,172,173,174)(H,175,176,177)(H,178,179,180)(H,181,182,183)(H,184,185,186)(H,187,188,189)(H,190,191,192)
InChIKeyVXWPIXPFUUGPIE-UHFFFAOYSA-N
MW4207.33 g/mol
LogP39.48
Rot. Bonds176

About 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid

3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid (PubChem CID 134814783) has the molecular formula C144H316O48S32Si13 and a molecular weight of 4207.33 g/mol. Its IUPAC name is 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid
PubChem CID134814783
Molecular FormulaC144H316O48S32Si13
Molecular Weight4207.33 g/mol
Exact Mass4201.03
IUPAC Name3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid
SMILESC[Si](CCCSCCCS(=O)(=O)O)(CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)(CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O
InChIInChI=1S/C144H316O48S32Si13/c1-225(105-29-73-193-57-13-89-209(145,146)147,106-30-74-194-58-14-90-210(148,149)150)121-45-129-233(9,130-46-122-226(2,107-31-75-195-59-15-91-211(151,152)153)108-32-76-196-60-16-92-212(154,155)156)137-53-141-237(142-54-138-234(10,131-47-123-227(3,109-33-77-197-61-17-93-213(157,158)159)110-34-78-198-62-18-94-214(160,161)162)132-48-124-228(4,111-35-79-199-63-19-95-215(163,164)165)112-36-80-200-64-20-96-216(166,167)168,143-55-139-235(11,133-49-125-229(5,113-37-81-201-65-21-97-217(169,170)171)114-38-82-202-66-22-98-218(172,173)174)134-50-126-230(6,115-39-83-203-67-23-99-219(175,176)177)116-40-84-204-68-24-100-220(178,179)180)144-56-140-236(12,135-51-127-231(7,117-41-85-205-69-25-101-221(181,182)183)118-42-86-206-70-26-102-222(184,185)186)136-52-128-232(8,119-43-87-207-71-27-103-223(187,188)189)120-44-88-208-72-28-104-224(190,191)192/h13-144H2,1-12H3,(H,145,146,147)(H,148,149,150)(H,151,152,153)(H,154,155,156)(H,157,158,159)(H,160,161,162)(H,163,164,165)(H,166,167,168)(H,169,170,171)(H,172,173,174)(H,175,176,177)(H,178,179,180)(H,181,182,183)(H,184,185,186)(H,187,188,189)(H,190,191,192)
InChIKeyVXWPIXPFUUGPIE-UHFFFAOYSA-N
XLogP39.48
TPSA869.92 Ų
H-Bond Donors16
H-Bond Acceptors48
Rotatable Bonds176
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004207.33
LogP ≤ 539.48
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid (CID 134814783) is 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid is C[Si](CCCSCCCS(=O)(=O)O)(CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)(CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O.
What is the InChIKey of 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid?
The InChIKey is VXWPIXPFUUGPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H316O48S32Si13/c1-225(105-29-73-193-57-13-89-209(145,146)147,106-30-74-194-58-14-90-210(148,149)150)121-45-129-233(9,130-46-122-226(2,107-31-75-195-59-15-91-211(151,152)153)108-32-76-196-60-16-92-212(154,155)156)137-53-141-237(142-54-138-234(10,131-47-123-227(3,109-33-77-197-61-17-93-213(157,158)159)110-34-78-198-62-18-94-214(160,161)162)132-48-124-228(4,111-35-79-199-63-19-95-215(163,164)165)112-36-80-200-64-20-96-216(166,167)168,143-55-139-235(11,133-49-125-229(5,113-37-81-201-65-21-97-217(169,170)171)114-38-82-202-66-22-98-218(172,173)174)134-50-126-230(6,115-39-83-203-67-23-99-219(175,176)177)116-40-84-204-68-24-100-220(178,179)180)144-56-140-236(12,135-51-127-231(7,117-41-85-205-69-25-101-221(181,182)183)118-42-86-206-70-26-102-222(184,185)186)136-52-128-232(8,119-43-87-207-71-27-103-223(187,188)189)120-44-88-208-72-28-104-224(190,191)192/h13-144H2,1-12H3,(H,145,146,147)(H,148,149,150)(H,151,152,153)(H,154,155,156)(H,157,158,159)(H,160,161,162)(H,163,164,165)(H,166,167,168)(H,169,170,171)(H,172,173,174)(H,175,176,177)(H,178,179,180)(H,181,182,183)(H,184,185,186)(H,187,188,189)(H,190,191,192).
What are the key properties of 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid?
3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid has a molecular weight of 4207.33 g/mol, XLogP of 39.48, 176 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[3-[methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]-[3-[tris[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl]silyl]propyl]-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 134814783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).