N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide

C38H78N4O6 — CID 177309910

IUPACN-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N(CC(O)CN)CC(O)C(O)CN(CC(O)CN)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H78N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-37(47)41(29-33(43)27-39)31-35(45)36(46)32-42(30-34(44)28-40)38(48)26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,43-46H,3-32,39-40H2,1-2H3
InChIKeyVRFOEFUPEKAHMP-UHFFFAOYSA-N
MW687.06 g/mol
LogP5.41
Rot. Bonds35

About N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide

N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide (PubChem CID 177309910) has the molecular formula C38H78N4O6 and a molecular weight of 687.06 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide
PubChem CID177309910
Molecular FormulaC38H78N4O6
Molecular Weight687.06 g/mol
Exact Mass686.59
IUPAC NameN-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N(CC(O)CN)CC(O)C(O)CN(CC(O)CN)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H78N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-37(47)41(29-33(43)27-39)31-35(45)36(46)32-42(30-34(44)28-40)38(48)26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,43-46H,3-32,39-40H2,1-2H3
InChIKeyVRFOEFUPEKAHMP-UHFFFAOYSA-N
XLogP5.41
TPSA173.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.06
LogP ≤ 55.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-hydroxypropyl)docosanamide
CID 102118847
N,N-diethyloctadecanamide;propan-1-amine;hydrobromide
CID 174816877
N-(2,3-dihydroxypropyl)-N-hexadecylhexanamide
CID 18999305
N,N-bis(2-aminoethyl)-12-hydroxyoctadecanamide
CID 154347241
N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
CID 19982435
N-(3-aminopropyl)-N-ethyldecanamide
CID 65447961
N-(2-aminoethyl)-N-butylheptanamide
CID 114754100
N,N-bis(3-aminopropyl)octanamide;dihydrochloride
CID 134306237
N,N-bis(hydroxymethyl)tetradecanamide
CID 54140383
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dipropylnonadecanamide
CID 12960009

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide?
The IUPAC name of N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide (CID 177309910) is N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide.
What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide?
The canonical SMILES for N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide is CCCCCCCCCCCCCC(=O)N(CC(O)CN)CC(O)C(O)CN(CC(O)CN)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide?
The InChIKey is VRFOEFUPEKAHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-37(47)41(29-33(43)27-39)31-35(45)36(46)32-42(30-34(44)28-40)38(48)26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,43-46H,3-32,39-40H2,1-2H3.
What are the key properties of N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide?
N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide has a molecular weight of 687.06 g/mol, XLogP of 5.41, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxypropyl)-N-[4-[(3-amino-2-hydroxypropyl)-tetradecanoylamino]-2,3-dihydroxybutyl]tetradecanamide is sourced from PubChem (CID 177309910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).