3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol

C16H36N4O3 — CID 123836959

IUPAC3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol
SMILESCC(CO)CN1CCNCCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C16H36N4O3/c1-16(15-23)14-20-5-3-17-2-4-18(10-12-21)6-7-19(8-9-20)11-13-22/h16-17,21-23H,2-15H2,1H3
InChIKeyHWKJLRVBGGUVMZ-UHFFFAOYSA-N
MW332.49 g/mol
LogP-1.89
Rot. Bonds7

About 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol

3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol (PubChem CID 123836959) has the molecular formula C16H36N4O3 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol
PubChem CID123836959
Molecular FormulaC16H36N4O3
Molecular Weight332.49 g/mol
Exact Mass332.28
IUPAC Name3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol
SMILESCC(CO)CN1CCNCCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C16H36N4O3/c1-16(15-23)14-20-5-3-17-2-4-18(10-12-21)6-7-19(8-9-20)11-13-22/h16-17,21-23H,2-15H2,1H3
InChIKeyHWKJLRVBGGUVMZ-UHFFFAOYSA-N
XLogP-1.89
TPSA82.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol with MolForge

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Related Compounds

(S)-1,4,7-Tris(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane
CID 139070768
1,1'-(1,4,7,10-Tetraazacyclododecane-1,7-diyl)bis(propan-2-ol)
CID 15491777
3-[2-[2-[2-[2-(3-Hydroxypropylamino)ethylamino]ethylamino]ethylamino]ethylamino]propan-1-ol
CID 15667715
1-(2-Aminoethylamino)propan-2-ol;1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19893086
3-(Dimethylamino)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methylpropan-1-ol
CID 20026927
1-[2-Aminoethyl-[2-hydroxy-2-(methylamino)ethyl]amino]propan-1-ol
CID 20744004
3-[2-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]ethyl-(3-hydroxypropyl)amino]propan-1-ol
CID 21459727
3-[2-[2-[2-(2-Aminoethylamino)ethylamino]ethyl-(3-hydroxypropyl)amino]ethylamino]propan-1-ol
CID 23163021
2-[2-(2-Methylpropylamino)ethylamino]ethanol
CID 33755579
2-(2-Aminoethylamino)ethyl-[2-[bis(3-hydroxypropyl)amino]ethyl]-bis(3-hydroxypropyl)azanium
CID 53853593
3-[2-[3-Hydroxypropyl-[2-[3-hydroxypropyl-[2-(3-hydroxypropylamino)ethyl]amino]ethyl]amino]ethylamino]propan-1-ol
CID 54088326
2-Hydroxyethyl-bis(3-hydroxypropyl)-[2-(3-hydroxypropylamino)ethyl]azanium
CID 54232300

Frequently Asked Questions

What is the IUPAC name of 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol (CID 123836959) is 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol is CC(CO)CN1CCNCCN(CCO)CCN(CCO)CC1.
What is the InChIKey of 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol?
The InChIKey is HWKJLRVBGGUVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O3/c1-16(15-23)14-20-5-3-17-2-4-18(10-12-21)6-7-19(8-9-20)11-13-22/h16-17,21-23H,2-15H2,1H3.
What are the key properties of 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol?
3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol has a molecular weight of 332.49 g/mol, XLogP of -1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 123836959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).