10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione

C19H38N4O4 — CID 102270866

IUPAC10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione
SMILESCCCCCCCCOCC(O)CN1CCNC(=O)CNCC(=O)NCC1
InChIInChI=1S/C19H38N4O4/c1-2-3-4-5-6-7-12-27-16-17(24)15-23-10-8-21-18(25)13-20-14-19(26)22-9-11-23/h17,20,24H,2-16H2,1H3,(H,21,25)(H,22,26)
InChIKeyDUTYPOGXAKGXIG-UHFFFAOYSA-N
MW386.54 g/mol
LogP-0.14
Rot. Bonds11

About 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione

10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione (PubChem CID 102270866) has the molecular formula C19H38N4O4 and a molecular weight of 386.54 g/mol. Its IUPAC name is 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione.

Molecular Properties

Compound Name10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione
PubChem CID102270866
Molecular FormulaC19H38N4O4
Molecular Weight386.54 g/mol
Exact Mass386.29
IUPAC Name10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione
SMILESCCCCCCCCOCC(O)CN1CCNC(=O)CNCC(=O)NCC1
InChIInChI=1S/C19H38N4O4/c1-2-3-4-5-6-7-12-27-16-17(24)15-23-10-8-21-18(25)13-20-14-19(26)22-9-11-23/h17,20,24H,2-16H2,1H3,(H,21,25)(H,22,26)
InChIKeyDUTYPOGXAKGXIG-UHFFFAOYSA-N
XLogP-0.14
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione with MolForge

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Related Compounds

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1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
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1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-2-one
CID 78782890
1-piperazin-1-yl-3-(3-pyridin-4-ylpropoxy)propan-2-ol
CID 65447571
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16958263
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol
CID 13037791
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867

Frequently Asked Questions

What is the IUPAC name of 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione?
The IUPAC name of 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione (CID 102270866) is 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione.
What is the SMILES notation for 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione?
The canonical SMILES for 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione is CCCCCCCCOCC(O)CN1CCNC(=O)CNCC(=O)NCC1.
What is the InChIKey of 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione?
The InChIKey is DUTYPOGXAKGXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O4/c1-2-3-4-5-6-7-12-27-16-17(24)15-23-10-8-21-18(25)13-20-14-19(26)22-9-11-23/h17,20,24H,2-16H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione?
10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione has a molecular weight of 386.54 g/mol, XLogP of -0.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione is sourced from PubChem (CID 102270866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).