11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol

C25H53NO3 — CID 173431296

IUPAC11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol
SMILESCCCCCCCCC(CO)CCCCCCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C25H53NO3/c1-4-5-6-7-11-14-17-25(22-27)18-15-12-9-8-10-13-16-19-26(20-23(2)28)21-24(3)29/h23-25,27-29H,4-22H2,1-3H3
InChIKeyVBKILLWRWNBWQT-UHFFFAOYSA-N
MW415.70 g/mol
LogP5.53
Rot. Bonds22

About 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol

11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol (PubChem CID 173431296) has the molecular formula C25H53NO3 and a molecular weight of 415.70 g/mol. Its IUPAC name is 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol.

Molecular Properties

Compound Name11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol
PubChem CID173431296
Molecular FormulaC25H53NO3
Molecular Weight415.70 g/mol
Exact Mass415.40
IUPAC Name11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol
SMILESCCCCCCCCC(CO)CCCCCCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C25H53NO3/c1-4-5-6-7-11-14-17-25(22-27)18-15-12-9-8-10-13-16-19-26(20-23(2)28)21-24(3)29/h23-25,27-29H,4-22H2,1-3H3
InChIKeyVBKILLWRWNBWQT-UHFFFAOYSA-N
XLogP5.53
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.70
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
1-[3-(didecylamino)propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890026
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
2-nonylundecan-1-ol
CID 14397092
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol
CID 173423915
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857

Frequently Asked Questions

What is the IUPAC name of 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol?
The IUPAC name of 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol (CID 173431296) is 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol.
What is the SMILES notation for 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol?
The canonical SMILES for 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol is CCCCCCCCC(CO)CCCCCCCCCN(CC(C)O)CC(C)O.
What is the InChIKey of 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol?
The InChIKey is VBKILLWRWNBWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO3/c1-4-5-6-7-11-14-17-25(22-27)18-15-12-9-8-10-13-16-19-26(20-23(2)28)21-24(3)29/h23-25,27-29H,4-22H2,1-3H3.
What are the key properties of 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol?
11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol has a molecular weight of 415.70 g/mol, XLogP of 5.53, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol is sourced from PubChem (CID 173431296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).