1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol

C35H75N5O — CID 11828012

IUPAC1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(O)CN1CCNCCNCCNCC1
InChIInChI=1S/C35H75N5O/c1-3-5-7-9-11-13-15-17-19-21-29-39(30-22-20-18-16-14-12-10-8-6-4-2)33-35(41)34-40-31-27-37-25-23-36-24-26-38-28-32-40/h35-38,41H,3-34H2,1-2H3
InChIKeyXUCDKITVLHBGFC-UHFFFAOYSA-N
MW582.02 g/mol
LogP6.58
Rot. Bonds26

About 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol

1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol (PubChem CID 11828012) has the molecular formula C35H75N5O and a molecular weight of 582.02 g/mol. Its IUPAC name is 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol
PubChem CID11828012
Molecular FormulaC35H75N5O
Molecular Weight582.02 g/mol
Exact Mass581.60
IUPAC Name1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(O)CN1CCNCCNCCNCC1
InChIInChI=1S/C35H75N5O/c1-3-5-7-9-11-13-15-17-19-21-29-39(30-22-20-18-16-14-12-10-8-6-4-2)33-35(41)34-40-31-27-37-25-23-36-24-26-38-28-32-40/h35-38,41H,3-34H2,1-2H3
InChIKeyXUCDKITVLHBGFC-UHFFFAOYSA-N
XLogP6.58
TPSA62.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.02
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-3-[8-[(3-amino-2-hydroxypropyl)amino]octylamino]propan-2-ol
CID 15689279
1-[7-[[2-Hydroxy-3-(methylamino)propyl]amino]heptylamino]-3-(methylamino)propan-2-ol
CID 44317550
2-Propanol, 1-amino-3-(hexadecylamino)-
CID 300721
1-(Octadecylamino)propan-2-ol
CID 130370
1-(Tridecylamino)propan-2-ol
CID 277028
N,N-Bis(2-Hydroxyethyl)-N'-Octadecyl-1,3-Propanediamine
CID 20433008
(2R)-1-[2-(undecylamino)ethylamino]propan-2-ol
CID 16076755
1-(1,4,7,10-Tetrazacyclododec-1-yl)octan-2-ol
CID 10661981
1-(1,4,7,10-Tetrazacyclododec-1-yl)dodecan-2-ol
CID 10665994
1-(1,4,7,10-Tetrazacyclododec-1-yl)hexadecan-2-ol
CID 10811648
1-(Dibutylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol
CID 10926411
7-[3-(Dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
CID 10952678

Frequently Asked Questions

What is the IUPAC name of 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol?
The IUPAC name of 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol (CID 11828012) is 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol.
What is the SMILES notation for 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol?
The canonical SMILES for 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol is CCCCCCCCCCCCN(CCCCCCCCCCCC)CC(O)CN1CCNCCNCCNCC1.
What is the InChIKey of 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol?
The InChIKey is XUCDKITVLHBGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H75N5O/c1-3-5-7-9-11-13-15-17-19-21-29-39(30-22-20-18-16-14-12-10-8-6-4-2)33-35(41)34-40-31-27-37-25-23-36-24-26-38-28-32-40/h35-38,41H,3-34H2,1-2H3.
What are the key properties of 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol?
1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol has a molecular weight of 582.02 g/mol, XLogP of 6.58, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(didodecylamino)-3-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-ol is sourced from PubChem (CID 11828012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).