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

C19H32N3NaO5S — CID 171758915

IUPACsodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate
SMILESC[C@H](O)CN1CCN(Cc2ccccc2S(=O)(=O)[O-])CCN(C[C@H](C)O)CC1.[Na+]
InChIInChI=1S/C19H33N3O5S.Na/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);/q;+1/p-1/t16-,17-;/m0./s1
InChIKeyFYVANCUTDCWZHY-QJHJCNPRSA-M
MW437.54 g/mol
LogP-3.22
Rot. Bonds7

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

sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate (PubChem CID 171758915) has the molecular formula C19H32N3NaO5S and a molecular weight of 437.54 g/mol. Its IUPAC name is sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate
PubChem CID171758915
Molecular FormulaC19H32N3NaO5S
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Namesodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate
SMILESC[C@H](O)CN1CCN(Cc2ccccc2S(=O)(=O)[O-])CCN(C[C@H](C)O)CC1.[Na+]
InChIInChI=1S/C19H33N3O5S.Na/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);/q;+1/p-1/t16-,17-;/m0./s1
InChIKeyFYVANCUTDCWZHY-QJHJCNPRSA-M
XLogP-3.22
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
CID 165144516
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[4-[(2R)-2-hydroxypropyl]piperazine-1-carbonyl]benzenesulfonamide
CID 1239368
(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
(2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate
CID 164850269
(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
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 95750555
(2R)-1-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95610792
iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate
CID 171758884

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate?
The IUPAC name of sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate (CID 171758915) is sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate?
The canonical SMILES for sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate is C[C@H](O)CN1CCN(Cc2ccccc2S(=O)(=O)[O-])CCN(C[C@H](C)O)CC1.[Na+].
What is the InChIKey of sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate?
The InChIKey is FYVANCUTDCWZHY-QJHJCNPRSA-M. The full InChI is InChI=1S/C19H33N3O5S.Na/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);/q;+1/p-1/t16-,17-;/m0./s1.
What are the key properties of sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate?
sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate has a molecular weight of 437.54 g/mol, XLogP of -3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate is sourced from PubChem (CID 171758915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).