4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid

C22H38N6O5S — CID 163727290

IUPAC4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid
SMILESCCN(CCN(CCNC[C@H](C)O)CC(C)O)Cc1cn(Cc2ccc(S(=O)(=O)O)cc2)nn1
InChIInChI=1S/C22H38N6O5S/c1-4-26(11-12-27(14-19(3)30)10-9-23-13-18(2)29)16-21-17-28(25-24-21)15-20-5-7-22(8-6-20)34(31,32)33/h5-8,17-19,23,29-30H,4,9-16H2,1-3H3,(H,31,32,33)/t18-,19?/m0/s1
InChIKeyKWRJVHMZSHBVOC-OYKVQYDMSA-N
MW498.65 g/mol
LogP0.05
Rot. Bonds16

About 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid

4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid (PubChem CID 163727290) has the molecular formula C22H38N6O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid
PubChem CID163727290
Molecular FormulaC22H38N6O5S
Molecular Weight498.65 g/mol
Exact Mass498.26
IUPAC Name4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid
SMILESCCN(CCN(CCNC[C@H](C)O)CC(C)O)Cc1cn(Cc2ccc(S(=O)(=O)O)cc2)nn1
InChIInChI=1S/C22H38N6O5S/c1-4-26(11-12-27(14-19(3)30)10-9-23-13-18(2)29)16-21-17-28(25-24-21)15-20-5-7-22(8-6-20)34(31,32)33/h5-8,17-19,23,29-30H,4,9-16H2,1-3H3,(H,31,32,33)/t18-,19?/m0/s1
InChIKeyKWRJVHMZSHBVOC-OYKVQYDMSA-N
XLogP0.05
TPSA144.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol
CID 146612541
2-[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]acetic acid
CID 163939250
4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid
CID 153248637
(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol
CID 167191005
[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid
CID 146612909
N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
CID 118387790
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
N-hydroxy-N'-[4-[[4-[[(4-iodophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]methyl]phenyl]-2-(2-methylpropyl)propanediamide
CID 175935811
2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
CID 45490104
1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid
CID 138397347
1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-methylamino]ethylamino]propan-2-ol
CID 118243560
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid (CID 163727290) is 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid is CCN(CCN(CCNC[C@H](C)O)CC(C)O)Cc1cn(Cc2ccc(S(=O)(=O)O)cc2)nn1.
What is the InChIKey of 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid?
The InChIKey is KWRJVHMZSHBVOC-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H38N6O5S/c1-4-26(11-12-27(14-19(3)30)10-9-23-13-18(2)29)16-21-17-28(25-24-21)15-20-5-7-22(8-6-20)34(31,32)33/h5-8,17-19,23,29-30H,4,9-16H2,1-3H3,(H,31,32,33)/t18-,19?/m0/s1.
What are the key properties of 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid?
4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid has a molecular weight of 498.65 g/mol, XLogP of 0.05, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[ethyl-[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 163727290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).