7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

C36H75N5O2 — CID 11039349

IUPAC7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(O)CN1CCNCCN(C=O)CCNCC1
InChIInChI=1S/C36H75N5O2/c1-3-5-7-9-11-13-15-17-19-21-27-39(28-22-20-18-16-14-12-10-8-6-4-2)33-36(43)34-40-29-23-37-25-31-41(35-42)32-26-38-24-30-40/h35-38,43H,3-34H2,1-2H3
InChIKeyMIZKCLQMNBMRJK-UHFFFAOYSA-N
MW610.03 g/mol
LogP6.44
Rot. Bonds27

About 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (PubChem CID 11039349) has the molecular formula C36H75N5O2 and a molecular weight of 610.03 g/mol. Its IUPAC name is 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.

Molecular Properties

Compound Name7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
PubChem CID11039349
Molecular FormulaC36H75N5O2
Molecular Weight610.03 g/mol
Exact Mass609.59
IUPAC Name7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(O)CN1CCNCCN(C=O)CCNCC1
InChIInChI=1S/C36H75N5O2/c1-3-5-7-9-11-13-15-17-19-21-27-39(28-22-20-18-16-14-12-10-8-6-4-2)33-36(43)34-40-29-23-37-25-31-41(35-42)32-26-38-24-30-40/h35-38,43H,3-34H2,1-2H3
InChIKeyMIZKCLQMNBMRJK-UHFFFAOYSA-N
XLogP6.44
TPSA71.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.03
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol
CID 54773490
1-(dipropylamino)-3-piperazin-1-ylpropan-2-ol
CID 54773428
1-[pentyl(propan-2-yl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65449253
2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610
1-[2-(dimethylamino)ethyl-propylamino]-3-piperazin-1-ylpropan-2-ol
CID 65448308
1-piperazin-1-ylheptan-2-ol
CID 70501156
tert-butyl 2-[4-[3-(dihexadecylamino)-2-hydroxypropyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 11967557
(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067068
(2R)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067069
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757
1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 170028992
1-[ethyl(2,2,2-trifluoroethyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65450385

Frequently Asked Questions

What is the IUPAC name of 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The IUPAC name of 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (CID 11039349) is 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.
What is the SMILES notation for 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The canonical SMILES for 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is CCCCCCCCCCCCN(CCCCCCCCCCCC)CC(O)CN1CCNCCN(C=O)CCNCC1.
What is the InChIKey of 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The InChIKey is MIZKCLQMNBMRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N5O2/c1-3-5-7-9-11-13-15-17-19-21-27-39(28-22-20-18-16-14-12-10-8-6-4-2)33-36(43)34-40-29-23-37-25-31-41(35-42)32-26-38-24-30-40/h35-38,43H,3-34H2,1-2H3.
What are the key properties of 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde has a molecular weight of 610.03 g/mol, XLogP of 6.44, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is sourced from PubChem (CID 11039349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).