[4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid

C30H63N3O10S4+2 — CID 10985537

IUPAC[4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCN(CS(=O)(=O)CC1C[N+](C)(C)CC1CS(=O)(=O)O)CS(=O)(=O)CC1C[N+](C)(C)CC1CS(=O)(=O)O
InChIInChI=1S/C30H61N3O10S4/c1-6-7-8-9-10-11-12-13-14-15-16-31(25-44(34,35)21-27-17-32(2,3)19-29(27)23-46(38,39)40)26-45(36,37)22-28-18-33(4,5)20-30(28)24-47(41,42)43/h27-30H,6-26H2,1-5H3/p+2
InChIKeyTUQRZCRWJVQBFB-UHFFFAOYSA-P
MW754.11 g/mol
LogP2.37
Rot. Bonds23

About [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid

[4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid (PubChem CID 10985537) has the molecular formula C30H63N3O10S4+2 and a molecular weight of 754.11 g/mol. Its IUPAC name is [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid
PubChem CID10985537
Molecular FormulaC30H63N3O10S4+2
Molecular Weight754.11 g/mol
Exact Mass753.34
IUPAC Name[4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCN(CS(=O)(=O)CC1C[N+](C)(C)CC1CS(=O)(=O)O)CS(=O)(=O)CC1C[N+](C)(C)CC1CS(=O)(=O)O
InChIInChI=1S/C30H61N3O10S4/c1-6-7-8-9-10-11-12-13-14-15-16-31(25-44(34,35)21-27-17-32(2,3)19-29(27)23-46(38,39)40)26-45(36,37)22-28-18-33(4,5)20-30(28)24-47(41,42)43/h27-30H,6-26H2,1-5H3/p+2
InChIKeyTUQRZCRWJVQBFB-UHFFFAOYSA-P
XLogP2.37
TPSA180.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.11
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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bis(N,N-dihexylhexan-1-amine);sulfuric acid
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CID 10068941
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate
CID 172807719
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
N,N-didecyltridecan-1-amine
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CID 91872702
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N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
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Frequently Asked Questions

What is the IUPAC name of [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
The IUPAC name of [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid (CID 10985537) is [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid.
What is the SMILES notation for [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
The canonical SMILES for [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid is CCCCCCCCCCCCN(CS(=O)(=O)CC1C[N+](C)(C)CC1CS(=O)(=O)O)CS(=O)(=O)CC1C[N+](C)(C)CC1CS(=O)(=O)O.
What is the InChIKey of [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
The InChIKey is TUQRZCRWJVQBFB-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H61N3O10S4/c1-6-7-8-9-10-11-12-13-14-15-16-31(25-44(34,35)21-27-17-32(2,3)19-29(27)23-46(38,39)40)26-45(36,37)22-28-18-33(4,5)20-30(28)24-47(41,42)43/h27-30H,6-26H2,1-5H3/p+2.
What are the key properties of [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid?
[4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid has a molecular weight of 754.11 g/mol, XLogP of 2.37, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1,1-dimethyl-4-(sulfomethyl)pyrrolidin-1-ium-3-yl]methylsulfonylmethyl-dodecylamino]methylsulfonylmethyl]-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 10985537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).