N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide

C30H60N2O4 — CID 173431386

IUPACN-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCCO)CCCN(CCCO)CCCO
InChIInChI=1S/C30H60N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)32(26-20-29-35)25-17-22-31(23-18-27-33)24-19-28-34/h9-10,33-35H,2-8,11-29H2,1H3
InChIKeyFYBHRDFIHWBBNY-UHFFFAOYSA-N
MW512.82 g/mol
LogP5.69
Rot. Bonds28

About N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide

N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide (PubChem CID 173431386) has the molecular formula C30H60N2O4 and a molecular weight of 512.82 g/mol. Its IUPAC name is N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide.

Molecular Properties

Compound NameN-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide
PubChem CID173431386
Molecular FormulaC30H60N2O4
Molecular Weight512.82 g/mol
Exact Mass512.46
IUPAC NameN-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCCO)CCCN(CCCO)CCCO
InChIInChI=1S/C30H60N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)32(26-20-29-35)25-17-22-31(23-18-27-33)24-19-28-34/h9-10,33-35H,2-8,11-29H2,1H3
InChIKeyFYBHRDFIHWBBNY-UHFFFAOYSA-N
XLogP5.69
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
N-hexyl-8-[5-hydroxypentyl(octyl)amino]-N-octyloctanamide
CID 169189818
N,N-didecyl-6-[[6-(didecylamino)-6-oxohexyl]-(5-hydroxypentyl)amino]hexanamide
CID 168943837
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
CID 18787706
N-hexyl-8-[2-hydroxyethyl(8-oxooctyl)amino]-N-octyloctanamide
CID 170224488
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
N-ethyl-N-(3-hydroxypropyl)decanamide
CID 115771581
N-ethyl-N-(3-hydroxypropyl)heptanamide
CID 115771582
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
N,N-dioctyltetradecanamide
CID 169083302
N,N,N',N'-tetraoctylhexanediamide
CID 18938545

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide?
The IUPAC name of N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide (CID 173431386) is N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide.
What is the SMILES notation for N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide?
The canonical SMILES for N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)N(CCCO)CCCN(CCCO)CCCO.
What is the InChIKey of N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide?
The InChIKey is FYBHRDFIHWBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)32(26-20-29-35)25-17-22-31(23-18-27-33)24-19-28-34/h9-10,33-35H,2-8,11-29H2,1H3.
What are the key properties of N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide?
N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide has a molecular weight of 512.82 g/mol, XLogP of 5.69, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide is sourced from PubChem (CID 173431386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).