2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol

C17H36N6O4 — CID 146612541

IUPAC2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol
SMILESCCN(CCN(CCNC[C@H](C)O)C[C@H](C)O)Cc1cn(CC(O)O)nn1
InChIInChI=1S/C17H36N6O4/c1-4-21(11-16-12-23(20-19-16)13-17(26)27)7-8-22(10-15(3)25)6-5-18-9-14(2)24/h12,14-15,17-18,24-27H,4-11,13H2,1-3H3/t14-,15-/m0/s1
InChIKeyFEFZLCGXGVMLNJ-GJZGRUSLSA-N
MW388.51 g/mol
LogP-1.94
Rot. Bonds15

About 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol

2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol (PubChem CID 146612541) has the molecular formula C17H36N6O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol
PubChem CID146612541
Molecular FormulaC17H36N6O4
Molecular Weight388.51 g/mol
Exact Mass388.28
IUPAC Name2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol
SMILESCCN(CCN(CCNC[C@H](C)O)C[C@H](C)O)Cc1cn(CC(O)O)nn1
InChIInChI=1S/C17H36N6O4/c1-4-21(11-16-12-23(20-19-16)13-17(26)27)7-8-22(10-15(3)25)6-5-18-9-14(2)24/h12,14-15,17-18,24-27H,4-11,13H2,1-3H3/t14-,15-/m0/s1
InChIKeyFEFZLCGXGVMLNJ-GJZGRUSLSA-N
XLogP-1.94
TPSA130.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol?
The IUPAC name of 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) is 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol is CCN(CCN(CCNC[C@H](C)O)C[C@H](C)O)Cc1cn(CC(O)O)nn1.
What is the InChIKey of 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol?
The InChIKey is FEFZLCGXGVMLNJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H36N6O4/c1-4-21(11-16-12-23(20-19-16)13-17(26)27)7-8-22(10-15(3)25)6-5-18-9-14(2)24/h12,14-15,17-18,24-27H,4-11,13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol?
2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol has a molecular weight of 388.51 g/mol, XLogP of -1.94, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol is sourced from PubChem (CID 146612541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).