N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane

C52H109N5O5 — CID 159916447

IUPACN-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane
SMILESC.CCCCCCCCCCCCNC(=O)CCN(CCCO)CCC(=O)NCCCCCCCCCCCC.CCCCCCCCCCCCNC(=O)CCNCCCO
InChIInChI=1S/C33H67N3O3.C18H38N2O2.CH4/c1-3-5-7-9-11-13-15-17-19-21-26-34-32(38)24-29-36(28-23-31-37)30-25-33(39)35-27-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-15-20-18(22)13-16-19-14-12-17-21;/h37H,3-31H2,1-2H3,(H,34,38)(H,35,39);19,21H,2-17H2,1H3,(H,20,22);1H4
InChIKeyNXVOAPBTSCPPCG-UHFFFAOYSA-N
MW884.47 g/mol
LogP11.55
Rot. Bonds48

About N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane

N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane (PubChem CID 159916447) has the molecular formula C52H109N5O5 and a molecular weight of 884.47 g/mol. Its IUPAC name is N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane.

Molecular Properties

Compound NameN-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane
PubChem CID159916447
Molecular FormulaC52H109N5O5
Molecular Weight884.47 g/mol
Exact Mass883.84
IUPAC NameN-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane
SMILESC.CCCCCCCCCCCCNC(=O)CCN(CCCO)CCC(=O)NCCCCCCCCCCCC.CCCCCCCCCCCCNC(=O)CCNCCCO
InChIInChI=1S/C33H67N3O3.C18H38N2O2.CH4/c1-3-5-7-9-11-13-15-17-19-21-26-34-32(38)24-29-36(28-23-31-37)30-25-33(39)35-27-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-15-20-18(22)13-16-19-14-12-17-21;/h37H,3-31H2,1-2H3,(H,34,38)(H,35,39);19,21H,2-17H2,1H3,(H,20,22);1H4
InChIKeyNXVOAPBTSCPPCG-UHFFFAOYSA-N
XLogP11.55
TPSA143.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.47
LogP ≤ 511.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propylamino]butyl]amino]-N-dodecylpropanamide;3-[3-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]-N-dodecylpropanamide
CID 160695132
3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
CID 58040536
N-dodecyl-3-(3-hydroxypropylamino)propanamide
CID 58164940
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
3-[2-hydroxyethyl(5-hydroxypentyl)amino]-N-pentadecylpropanamide
CID 58040540
12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
CID 142490959
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 161095929
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane?
The IUPAC name of N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane (CID 159916447) is N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane.
What is the SMILES notation for N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane?
The canonical SMILES for N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane is C.CCCCCCCCCCCCNC(=O)CCN(CCCO)CCC(=O)NCCCCCCCCCCCC.CCCCCCCCCCCCNC(=O)CCNCCCO.
What is the InChIKey of N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane?
The InChIKey is NXVOAPBTSCPPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67N3O3.C18H38N2O2.CH4/c1-3-5-7-9-11-13-15-17-19-21-26-34-32(38)24-29-36(28-23-31-37)30-25-33(39)35-27-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-15-20-18(22)13-16-19-14-12-17-21;/h37H,3-31H2,1-2H3,(H,34,38)(H,35,39);19,21H,2-17H2,1H3,(H,20,22);1H4.
What are the key properties of N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane?
N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane has a molecular weight of 884.47 g/mol, XLogP of 11.55, 48 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane is sourced from PubChem (CID 159916447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).