1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol

C24H52N4O — CID 10811648

IUPAC1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN1CCNCCNCCNCC1
InChIInChI=1S/C24H52N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(29)23-28-21-19-26-17-15-25-16-18-27-20-22-28/h24-27,29H,2-23H2,1H3
InChIKeyPOCWUGCJISKCSE-UHFFFAOYSA-N
MW412.71 g/mol
LogP3.52
Rot. Bonds15

About 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol

1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol (PubChem CID 10811648) has the molecular formula C24H52N4O and a molecular weight of 412.71 g/mol. Its IUPAC name is 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol.

Molecular Properties

Compound Name1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol
PubChem CID10811648
Molecular FormulaC24H52N4O
Molecular Weight412.71 g/mol
Exact Mass412.41
IUPAC Name1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN1CCNCCNCCNCC1
InChIInChI=1S/C24H52N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(29)23-28-21-19-26-17-15-25-16-18-27-20-22-28/h24-27,29H,2-23H2,1H3
InChIKeyPOCWUGCJISKCSE-UHFFFAOYSA-N
XLogP3.52
TPSA59.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Hydroxyethyl)amino]-2-dodecanol
CID 10988562
1-(Propan-2-ylamino)hexadecan-2-ol
CID 20261248
1-(2-Aminoethylamino)dodecan-2-ol
CID 12597689
1-(2-Hydroxyethylamino)tetradecan-2-ol
CID 18332274
1-(2-Hydroxyethylamino)decan-2-ol
CID 20261256
1-(Hexylamino)hexadecan-2-ol
CID 57402860
(2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol
CID 122370578
(2R,3S,4S)-4-amino-2-dodecylpyrrolidin-3-ol
CID 155664433
(2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol
CID 146311956
N-2-ethyl-hexylethanolamine
CID 62774096
(7R)-18-(pentylamino)octadecan-7-ol
CID 101537850
1,1'-[[2-[4-[2-[2-[Bis(2-hydroxydodecyl)amino]ethylamino]ethyl]-1-piperazinyl]ethyl]imino]bis-2-dodecanol
CID 172433110

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol?
The IUPAC name of 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol (CID 10811648) is 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol.
What is the SMILES notation for 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol?
The canonical SMILES for 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN1CCNCCNCCNCC1.
What is the InChIKey of 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol?
The InChIKey is POCWUGCJISKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(29)23-28-21-19-26-17-15-25-16-18-27-20-22-28/h24-27,29H,2-23H2,1H3.
What are the key properties of 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol?
1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol has a molecular weight of 412.71 g/mol, XLogP of 3.52, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,7,10-tetrazacyclododec-1-yl)hexadecan-2-ol is sourced from PubChem (CID 10811648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).