deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane

C61H124N2O6 — CID 159813060

IUPACdeuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane
SMILESC.CCCCCCCCCCCCN(CCCCCCCCCCCC)C(CC(=O)O)C(C)=O.CCCCCCCCCCCCN(CCCCCCCCCCCC)C(CCC(=O)O)C(C)=O.[2H]C
InChIInChI=1S/C30H59NO3.C29H57NO3.2CH4/c1-4-6-8-10-12-14-16-18-20-22-26-31(29(28(3)32)24-25-30(33)34)27-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-30(28(27(3)31)26-29(32)33)25-23-21-19-17-15-13-11-9-7-5-2;;/h29H,4-27H2,1-3H3,(H,33,34);28H,4-26H2,1-3H3,(H,32,33);2*1H4/i;;1D;
InChIKeyNLGUVHJFHARPJY-XZVVQQHRSA-N
MW982.68 g/mol
LogP18.79
Rot. Bonds53

About deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane

deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane (PubChem CID 159813060) has the molecular formula C61H124N2O6 and a molecular weight of 982.68 g/mol. Its IUPAC name is deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane.

Molecular Properties

Compound Namedeuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane
PubChem CID159813060
Molecular FormulaC61H124N2O6
Molecular Weight982.68 g/mol
Exact Mass981.95
IUPAC Namedeuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane
SMILESC.CCCCCCCCCCCCN(CCCCCCCCCCCC)C(CC(=O)O)C(C)=O.CCCCCCCCCCCCN(CCCCCCCCCCCC)C(CCC(=O)O)C(C)=O.[2H]C
InChIInChI=1S/C30H59NO3.C29H57NO3.2CH4/c1-4-6-8-10-12-14-16-18-20-22-26-31(29(28(3)32)24-25-30(33)34)27-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-30(28(27(3)31)26-29(32)33)25-23-21-19-17-15-13-11-9-7-5-2;;/h29H,4-27H2,1-3H3,(H,33,34);28H,4-26H2,1-3H3,(H,32,33);2*1H4/i;;1D;
InChIKeyNLGUVHJFHARPJY-XZVVQQHRSA-N
XLogP18.79
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.68
LogP ≤ 518.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[bis(2-hydroxydodecyl)amino]-5-oxohexanoic acid;3-[bis(2-hydroxydodecyl)amino]-4-oxopentanoic acid
CID 158931341
4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069
4-(dioctylamino)pentanoic acid
CID 101313470
4-[di(docosyl)amino]pentanoic acid
CID 101314329
3-(didecylamino)hexanoic acid
CID 101314409
3-[di(tricosyl)amino]hexanoic acid
CID 101314733
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
3-(dioctylamino)butanoic acid
CID 101313450
3-[di(icosyl)amino]butanoic acid
CID 101313989
5-[di(tridecyl)amino]hexanoic acid
CID 101314493
2-(didecylamino)pentanoic acid
CID 101314079

Frequently Asked Questions

What is the IUPAC name of deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane?
The IUPAC name of deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane (CID 159813060) is deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane.
What is the SMILES notation for deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane?
The canonical SMILES for deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane is C.CCCCCCCCCCCCN(CCCCCCCCCCCC)C(CC(=O)O)C(C)=O.CCCCCCCCCCCCN(CCCCCCCCCCCC)C(CCC(=O)O)C(C)=O.[2H]C.
What is the InChIKey of deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane?
The InChIKey is NLGUVHJFHARPJY-XZVVQQHRSA-N. The full InChI is InChI=1S/C30H59NO3.C29H57NO3.2CH4/c1-4-6-8-10-12-14-16-18-20-22-26-31(29(28(3)32)24-25-30(33)34)27-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-30(28(27(3)31)26-29(32)33)25-23-21-19-17-15-13-11-9-7-5-2;;/h29H,4-27H2,1-3H3,(H,33,34);28H,4-26H2,1-3H3,(H,32,33);2*1H4/i;;1D;.
What are the key properties of deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane?
deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane has a molecular weight of 982.68 g/mol, XLogP of 18.79, 53 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane is sourced from PubChem (CID 159813060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).