2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid

C19H33N3O5S — CID 165144516

IUPAC2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
SMILESC[C@H](O)CN1CCN(Cc2ccccc2S(=O)(=O)O)CCN(C[C@H](C)O)CC1
InChIInChI=1S/C19H33N3O5S/c1-16(23)13-20-7-8-21(14-17(2)24)10-12-22(11-9-20)15-18-5-3-4-6-19(18)28(25,26)27/h3-6,16-17,23-24H,7-15H2,1-2H3,(H,25,26,27)/t16-,17-/m0/s1
InChIKeyMAFCMKNSLPCPFN-IRXDYDNUSA-N
MW415.56 g/mol
LogP0.11
Rot. Bonds7

About 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid

2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid (PubChem CID 165144516) has the molecular formula C19H33N3O5S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
PubChem CID165144516
Molecular FormulaC19H33N3O5S
Molecular Weight415.56 g/mol
Exact Mass415.21
IUPAC Name2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
SMILESC[C@H](O)CN1CCN(Cc2ccccc2S(=O)(=O)O)CCN(C[C@H](C)O)CC1
InChIInChI=1S/C19H33N3O5S/c1-16(23)13-20-7-8-21(14-17(2)24)10-12-22(11-9-20)15-18-5-3-4-6-19(18)28(25,26)27/h3-6,16-17,23-24H,7-15H2,1-2H3,(H,25,26,27)/t16-,17-/m0/s1
InChIKeyMAFCMKNSLPCPFN-IRXDYDNUSA-N
XLogP0.11
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid with MolForge

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Related Compounds

sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate
CID 171758915
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[4-[(2R)-2-hydroxypropyl]piperazine-1-carbonyl]benzenesulfonamide
CID 1239368
2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid
CID 170862354
(2R)-1-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]propan-2-ol
CID 120848864
(2R)-1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039318
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 159707663
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 95610800
(2R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039313

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid (CID 165144516) is 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid is C[C@H](O)CN1CCN(Cc2ccccc2S(=O)(=O)O)CCN(C[C@H](C)O)CC1.
What is the InChIKey of 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid?
The InChIKey is MAFCMKNSLPCPFN-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H33N3O5S/c1-16(23)13-20-7-8-21(14-17(2)24)10-12-22(11-9-20)15-18-5-3-4-6-19(18)28(25,26)27/h3-6,16-17,23-24H,7-15H2,1-2H3,(H,25,26,27)/t16-,17-/m0/s1.
What are the key properties of 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid?
2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid has a molecular weight of 415.56 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 165144516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).