ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol

C33H73NO2 — CID 144985798

IUPACethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
SMILESCC.CC.CCCCCCCCCCC(O)CN(CCCCC)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C29H61NO2.2C2H6/c1-4-7-10-12-14-16-18-20-23-28(31)26-30(25-22-9-6-3)27-29(32)24-21-19-17-15-13-11-8-5-2;2*1-2/h28-29,31-32H,4-27H2,1-3H3;2*1-2H3/t28-,29?;;/m1../s1
InChIKeyZLCUMPMLFQPTNY-ZSWBTJSYSA-N
MW515.95 g/mol
LogP10.31
Rot. Bonds26

About ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol

ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol (PubChem CID 144985798) has the molecular formula C33H73NO2 and a molecular weight of 515.95 g/mol. Its IUPAC name is ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol.

Molecular Properties

Compound Nameethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
PubChem CID144985798
Molecular FormulaC33H73NO2
Molecular Weight515.95 g/mol
Exact Mass515.56
IUPAC Nameethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
SMILESCC.CC.CCCCCCCCCCC(O)CN(CCCCC)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C29H61NO2.2C2H6/c1-4-7-10-12-14-16-18-20-23-28(31)26-30(25-22-9-6-3)27-29(32)24-21-19-17-15-13-11-8-5-2;2*1-2/h28-29,31-32H,4-27H2,1-3H3;2*1-2H3/t28-,29?;;/m1../s1
InChIKeyZLCUMPMLFQPTNY-ZSWBTJSYSA-N
XLogP10.31
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.95
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-(dibutylamino)undecan-2-ol
CID 101275149
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol?
The IUPAC name of ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol (CID 144985798) is ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol.
What is the SMILES notation for ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol?
The canonical SMILES for ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol is CC.CC.CCCCCCCCCCC(O)CN(CCCCC)C[C@H](O)CCCCCCCCCC.
What is the InChIKey of ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol?
The InChIKey is ZLCUMPMLFQPTNY-ZSWBTJSYSA-N. The full InChI is InChI=1S/C29H61NO2.2C2H6/c1-4-7-10-12-14-16-18-20-23-28(31)26-30(25-22-9-6-3)27-29(32)24-21-19-17-15-13-11-8-5-2;2*1-2/h28-29,31-32H,4-27H2,1-3H3;2*1-2H3/t28-,29?;;/m1../s1.
What are the key properties of ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol?
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol has a molecular weight of 515.95 g/mol, XLogP of 10.31, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol is sourced from PubChem (CID 144985798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).