N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione

C47H97N3O6 — CID 167643265

IUPACN,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione
SMILESC.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCNC(=O)CCC(=O)O.CCN(CC)CC.O=C1CCC(=O)O1
InChIInChI=1S/C20H39NO3.C16H35N.C6H15N.C4H4O3.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;/h2-18H2,1H3,(H,21,22)(H,23,24);2-17H2,1H3;4-6H2,1-3H3;1-2H2;1H4
InChIKeyPMASEPWLKABUDN-UHFFFAOYSA-N
MW800.31 g/mol
LogP12.71
Rot. Bonds35

About N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione

N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione (PubChem CID 167643265) has the molecular formula C47H97N3O6 and a molecular weight of 800.31 g/mol. Its IUPAC name is N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione.

Molecular Properties

Compound NameN,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione
PubChem CID167643265
Molecular FormulaC47H97N3O6
Molecular Weight800.31 g/mol
Exact Mass799.74
IUPAC NameN,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione
SMILESC.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCNC(=O)CCC(=O)O.CCN(CC)CC.O=C1CCC(=O)O1
InChIInChI=1S/C20H39NO3.C16H35N.C6H15N.C4H4O3.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;/h2-18H2,1H3,(H,21,22)(H,23,24);2-17H2,1H3;4-6H2,1-3H3;1-2H2;1H4
InChIKeyPMASEPWLKABUDN-UHFFFAOYSA-N
XLogP12.71
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.31
LogP ≤ 512.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione
CID 159030114
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(9-aminononyl)nonanamide
CID 154091260
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
6-(5-aminopentanoylamino)hexanoic acid;ethane
CID 144538701
11-(5-aminopentanoylamino)undecanoic acid;ethane
CID 170598390
N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride
CID 161372302
11-(dodecanoylamino)undecanoic acid
CID 4163254
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione?
The IUPAC name of N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione (CID 167643265) is N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione.
What is the SMILES notation for N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione?
The canonical SMILES for N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione is C.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCNC(=O)CCC(=O)O.CCN(CC)CC.O=C1CCC(=O)O1.
What is the InChIKey of N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione?
The InChIKey is PMASEPWLKABUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3.C16H35N.C6H15N.C4H4O3.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;/h2-18H2,1H3,(H,21,22)(H,23,24);2-17H2,1H3;4-6H2,1-3H3;1-2H2;1H4.
What are the key properties of N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione?
N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione has a molecular weight of 800.31 g/mol, XLogP of 12.71, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione is sourced from PubChem (CID 167643265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).