4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate

C28H52N2O6S2 — CID 10674696

IUPAC4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCS(=O)(=O)[O-])CC(CCCCCCCc1ccccc1)C[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H52N2O6S2/c1-29(2,21-13-15-23-37(31,32)33)25-28(26-30(3,4)22-14-16-24-38(34,35)36)20-10-7-5-6-9-17-27-18-11-8-12-19-27/h8,11-12,18-19,28H,5-7,9-10,13-17,20-26H2,1-4H3
InChIKeyHLLIPXLNRDZIRT-UHFFFAOYSA-N
MW576.87 g/mol
LogP3.99
Rot. Bonds22

About 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate

4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate (PubChem CID 10674696) has the molecular formula C28H52N2O6S2 and a molecular weight of 576.87 g/mol. Its IUPAC name is 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate
PubChem CID10674696
Molecular FormulaC28H52N2O6S2
Molecular Weight576.87 g/mol
Exact Mass576.33
IUPAC Name4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCS(=O)(=O)[O-])CC(CCCCCCCc1ccccc1)C[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H52N2O6S2/c1-29(2,21-13-15-23-37(31,32)33)25-28(26-30(3,4)22-14-16-24-38(34,35)36)20-10-7-5-6-9-17-27-18-11-8-12-19-27/h8,11-12,18-19,28H,5-7,9-10,13-17,20-26H2,1-4H3
InChIKeyHLLIPXLNRDZIRT-UHFFFAOYSA-N
XLogP3.99
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.87
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate with MolForge

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Related Compounds

(2S)-6-phenylhexane-2-sulfonate
CID 86738785
4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate
CID 10692790
dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium
CID 11796239
dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
CID 141444540
ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677
N,N-dimethyl-6-phenylhexan-1-amine oxide
CID 18702344
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
6-phenyldodecane-1-sulfonate
CID 100958077
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
disodium;undecylbenzene;sulfate
CID 159605897
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate (CID 10674696) is 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate is C[N+](C)(CCCCS(=O)(=O)[O-])CC(CCCCCCCc1ccccc1)C[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate?
The InChIKey is HLLIPXLNRDZIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O6S2/c1-29(2,21-13-15-23-37(31,32)33)25-28(26-30(3,4)22-14-16-24-38(34,35)36)20-10-7-5-6-9-17-27-18-11-8-12-19-27/h8,11-12,18-19,28H,5-7,9-10,13-17,20-26H2,1-4H3.
What are the key properties of 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate?
4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate has a molecular weight of 576.87 g/mol, XLogP of 3.99, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate is sourced from PubChem (CID 10674696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).