1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol

C15H33N3O3 — CID 4961557

IUPAC1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CC(C)O)CCN(CC(C)O)CC1
InChIInChI=1S/C15H33N3O3/c1-13(19)10-16-4-6-17(11-14(2)20)8-9-18(7-5-16)12-15(3)21/h13-15,19-21H,4-12H2,1-3H3
InChIKeyKZLMKKPAAQYKFX-UHFFFAOYSA-N
MW303.45 g/mol
LogP-0.95
Rot. Bonds6

About 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol

1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol (PubChem CID 4961557) has the molecular formula C15H33N3O3 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
PubChem CID4961557
Molecular FormulaC15H33N3O3
Molecular Weight303.45 g/mol
Exact Mass303.25
IUPAC Name1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CC(C)O)CCN(CC(C)O)CC1
InChIInChI=1S/C15H33N3O3/c1-13(19)10-16-4-6-17(11-14(2)20)8-9-18(7-5-16)12-15(3)21/h13-15,19-21H,4-12H2,1-3H3
InChIKeyKZLMKKPAAQYKFX-UHFFFAOYSA-N
XLogP-0.95
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol
CID 18413085
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
3-[4-(2-hydroxypropyl)piperazin-1-yl]propane-1,2-diol
CID 139832285
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
(2R)-1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 120848866
piperazine;1-piperazin-1-ylpropan-2-ol
CID 174899588
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
1-(4-aminopiperidin-1-yl)propan-2-ol
CID 60886845
1-(2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 81103491
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol?
The IUPAC name of 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol (CID 4961557) is 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol?
The canonical SMILES for 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol is CC(O)CN1CCN(CC(C)O)CCN(CC(C)O)CC1.
What is the InChIKey of 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol?
The InChIKey is KZLMKKPAAQYKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O3/c1-13(19)10-16-4-6-17(11-14(2)20)8-9-18(7-5-16)12-15(3)21/h13-15,19-21H,4-12H2,1-3H3.
What are the key properties of 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol?
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol has a molecular weight of 303.45 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol is sourced from PubChem (CID 4961557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).