2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride

C34H73ClN3O4+ — CID 159011417

IUPAC2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride
SMILESC.CCCCCCCCCCCCO[C@@H](C(=O)CCC[NH3+])[C@@H](OCCCCCCCCCCCC)C(=O)NCC[NH3+].[Cl-]
InChIInChI=1S/C33H67N3O4.CH4.ClH/c1-3-5-7-9-11-13-15-17-19-21-28-39-31(30(37)24-23-25-34)32(33(38)36-27-26-35)40-29-22-20-18-16-14-12-10-8-6-4-2;;/h31-32H,3-29,34-35H2,1-2H3,(H,36,38);1H4;1H/p+1/t31-,32+;;/m0../s1
InChIKeyPRTHOYFTBCAIFZ-OIUSMDOTSA-O
MW623.43 g/mol
LogP3.19
Rot. Bonds32

About 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride

2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride (PubChem CID 159011417) has the molecular formula C34H73ClN3O4+ and a molecular weight of 623.43 g/mol. Its IUPAC name is 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride.

Molecular Properties

Compound Name2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride
PubChem CID159011417
Molecular FormulaC34H73ClN3O4+
Molecular Weight623.43 g/mol
Exact Mass622.53
IUPAC Name2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride
SMILESC.CCCCCCCCCCCCO[C@@H](C(=O)CCC[NH3+])[C@@H](OCCCCCCCCCCCC)C(=O)NCC[NH3+].[Cl-]
InChIInChI=1S/C33H67N3O4.CH4.ClH/c1-3-5-7-9-11-13-15-17-19-21-28-39-31(30(37)24-23-25-34)32(33(38)36-27-26-35)40-29-22-20-18-16-14-12-10-8-6-4-2;;/h31-32H,3-29,34-35H2,1-2H3,(H,36,38);1H4;1H/p+1/t31-,32+;;/m0../s1
InChIKeyPRTHOYFTBCAIFZ-OIUSMDOTSA-O
XLogP3.19
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride with MolForge

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Related Compounds

N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide
CID 145374873
1,2-dihydroxy-3-pentoxypentadecan-4-one
CID 174734107
(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
CID 141133429
3-methyl-2-octoxybutanehydrazide
CID 55213016
[(2R,3R)-7-amino-1-(2-aminoethylamino)-1,4-dioxo-2-undecanoyloxyheptan-3-yl] undecanoate;[(2R,3R)-7-amino-1-(2-aminoethylamino)-2-nonanoyloxy-1,4-dioxoheptan-3-yl] nonanoate
CID 157088129
didodecoxymethylsilane
CID 172799979
(6-octoxy-6-oxohexyl)azanium
CID 164803519
6-(heptanoylamino)hexylazanium
CID 164842773
2-butoxy-N-pentyldecanamide
CID 54280474
N-heptyl-N'-(3-propan-2-yloxypropyl)butanediamide
CID 4554473
[(2R,3R)-2-(9-aminononanoyloxy)-1,4-dioxo-1-(propylamino)octan-3-yl] 9-aminononanoate
CID 158995217
(E)-3-(2-azaniumylethylcarbamoyl)-5-hexyltridec-5-enoate
CID 140692812

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride?
The IUPAC name of 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride (CID 159011417) is 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride.
What is the SMILES notation for 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride?
The canonical SMILES for 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride is C.CCCCCCCCCCCCO[C@@H](C(=O)CCC[NH3+])[C@@H](OCCCCCCCCCCCC)C(=O)NCC[NH3+].[Cl-].
What is the InChIKey of 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride?
The InChIKey is PRTHOYFTBCAIFZ-OIUSMDOTSA-O. The full InChI is InChI=1S/C33H67N3O4.CH4.ClH/c1-3-5-7-9-11-13-15-17-19-21-28-39-31(30(37)24-23-25-34)32(33(38)36-27-26-35)40-29-22-20-18-16-14-12-10-8-6-4-2;;/h31-32H,3-29,34-35H2,1-2H3,(H,36,38);1H4;1H/p+1/t31-,32+;;/m0../s1.
What are the key properties of 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride?
2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride has a molecular weight of 623.43 g/mol, XLogP of 3.19, 32 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-7-azaniumyl-2,3-didodecoxy-4-oxoheptanoyl]amino]ethylazanium;methane;chloride is sourced from PubChem (CID 159011417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).