[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium

C46H92N3O4+ — CID 102008762

IUPAC[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)O)NC(=O)CCCCC[N+](C)(C)C
InChIInChI=1S/C46H91N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-48(41-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46(53)43(38-39-45(51)52)47-44(50)37-33-32-36-42-49(3,4)5/h43H,6-42H2,1-5H3,(H-,47,50,51,52)/p+1
InChIKeyUYJASOKBQJQKFD-UHFFFAOYSA-O
MW751.26 g/mol
LogP12.39
Rot. Bonds41

About [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium

[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 102008762) has the molecular formula C46H92N3O4+ and a molecular weight of 751.26 g/mol. Its IUPAC name is [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID102008762
Molecular FormulaC46H92N3O4+
Molecular Weight751.26 g/mol
Exact Mass750.71
IUPAC Name[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)O)NC(=O)CCCCC[N+](C)(C)C
InChIInChI=1S/C46H91N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-48(41-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46(53)43(38-39-45(51)52)47-44(50)37-33-32-36-42-49(3,4)5/h43H,6-42H2,1-5H3,(H-,47,50,51,52)/p+1
InChIKeyUYJASOKBQJQKFD-UHFFFAOYSA-O
XLogP12.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.26
LogP ≤ 512.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium 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

(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 11767892
[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium
CID 139256231
[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide
CID 139256230
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599

Frequently Asked Questions

What is the IUPAC name of [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium (CID 102008762) is [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)O)NC(=O)CCCCC[N+](C)(C)C.
What is the InChIKey of [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is UYJASOKBQJQKFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H91N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-48(41-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46(53)43(38-39-45(51)52)47-44(50)37-33-32-36-42-49(3,4)5/h43H,6-42H2,1-5H3,(H-,47,50,51,52)/p+1.
What are the key properties of [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 751.26 g/mol, XLogP of 12.39, 41 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 102008762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).