4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium

C11H26IN2O4S+ — CID 152866138

IUPAC4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCNC(O)I)CCCCS(=O)(=O)O
InChIInChI=1S/C11H25IN2O4S/c1-14(2,8-4-3-7-13-11(12)15)9-5-6-10-19(16,17)18/h11,13,15H,3-10H2,1-2H3/p+1
InChIKeyYFHXTKOZYAXNSM-UHFFFAOYSA-O
MW409.31 g/mol
LogP0.81
Rot. Bonds11

About 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium

4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium (PubChem CID 152866138) has the molecular formula C11H26IN2O4S+ and a molecular weight of 409.31 g/mol. Its IUPAC name is 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium.

Molecular Properties

Compound Name4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium
PubChem CID152866138
Molecular FormulaC11H26IN2O4S+
Molecular Weight409.31 g/mol
Exact Mass409.07
IUPAC Name4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCNC(O)I)CCCCS(=O)(=O)O
InChIInChI=1S/C11H25IN2O4S/c1-14(2,8-4-3-7-13-11(12)15)9-5-6-10-19(16,17)18/h11,13,15H,3-10H2,1-2H3/p+1
InChIKeyYFHXTKOZYAXNSM-UHFFFAOYSA-O
XLogP0.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
CID 89398817
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium
CID 146383483
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943

Frequently Asked Questions

What is the IUPAC name of 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium?
The IUPAC name of 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium (CID 152866138) is 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium.
What is the SMILES notation for 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium?
The canonical SMILES for 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium is C[N+](C)(CCCCNC(O)I)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium?
The InChIKey is YFHXTKOZYAXNSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25IN2O4S/c1-14(2,8-4-3-7-13-11(12)15)9-5-6-10-19(16,17)18/h11,13,15H,3-10H2,1-2H3/p+1.
What are the key properties of 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium?
4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium has a molecular weight of 409.31 g/mol, XLogP of 0.81, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium is sourced from PubChem (CID 152866138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).