[6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium

C43H85N6O5+ — CID 102251755

IUPAC[6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[N+](C)(C)C)C(=O)NCCCCCCCCCCCCC
InChIInChI=1S/C43H84N6O5/c1-6-8-10-12-14-16-18-20-22-24-28-32-44-40(51)35-38(43(54)45-33-29-25-23-21-19-17-15-13-11-9-7-2)48-42(53)37-47-41(52)36-46-39(50)31-27-26-30-34-49(3,4)5/h38H,6-37H2,1-5H3,(H4-,44,45,46,47,48,50,51,52,53,54)/p+1/t38-/m0/s1
InChIKeyGYSZUOTZAYPFCD-LHEWISCISA-O
MW766.19 g/mol
LogP7.21
Rot. Bonds38

About [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium

[6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 102251755) has the molecular formula C43H85N6O5+ and a molecular weight of 766.19 g/mol. Its IUPAC name is [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID102251755
Molecular FormulaC43H85N6O5+
Molecular Weight766.19 g/mol
Exact Mass765.66
IUPAC Name[6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[N+](C)(C)C)C(=O)NCCCCCCCCCCCCC
InChIInChI=1S/C43H84N6O5/c1-6-8-10-12-14-16-18-20-22-24-28-32-44-40(51)35-38(43(54)45-33-29-25-23-21-19-17-15-13-11-9-7-2)48-42(53)37-47-41(52)36-46-39(50)31-27-26-30-34-49(3,4)5/h38H,6-37H2,1-5H3,(H4-,44,45,46,47,48,50,51,52,53,54)/p+1/t38-/m0/s1
InChIKeyGYSZUOTZAYPFCD-LHEWISCISA-O
XLogP7.21
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.19
LogP ≤ 57.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium with MolForge

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Related Compounds

N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium
CID 101025166
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-nonyltridecanamide
CID 154228217
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium (CID 102251755) is [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium is CCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)CCCCC[N+](C)(C)C)C(=O)NCCCCCCCCCCCCC.
What is the InChIKey of [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is GYSZUOTZAYPFCD-LHEWISCISA-O. The full InChI is InChI=1S/C43H84N6O5/c1-6-8-10-12-14-16-18-20-22-24-28-32-44-40(51)35-38(43(54)45-33-29-25-23-21-19-17-15-13-11-9-7-2)48-42(53)37-47-41(52)36-46-39(50)31-27-26-30-34-49(3,4)5/h38H,6-37H2,1-5H3,(H4-,44,45,46,47,48,50,51,52,53,54)/p+1/t38-/m0/s1.
What are the key properties of [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium?
[6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 766.19 g/mol, XLogP of 7.21, 38 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-[[2-[[(2S)-1,4-dioxo-1,4-bis(tridecylamino)butan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 102251755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).