[2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium

C59H112N6O7+2 — CID 118563802

IUPAC[2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(NC(=O)CN1CCN(C(=O)C[N+](C)(C)C)CCN(C(=O)C[N+](C)(C)C)CC1)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H111N6O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-71-58(69)42-41-54(59(70)72-50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)60-55(66)51-61-43-45-62(56(67)52-64(3,4)5)47-48-63(46-44-61)57(68)53-65(6,7)8/h23-26,54H,9-22,27-53H2,1-8H3/q+1/p+1/b25-23-,26-24-
InChIKeyIDZJRGSAVUOGRF-YPAXQUSRSA-O
MW1017.58 g/mol
LogP10.80
Rot. Bonds43

About [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium

[2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium (PubChem CID 118563802) has the molecular formula C59H112N6O7+2 and a molecular weight of 1017.58 g/mol. Its IUPAC name is [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium
PubChem CID118563802
Molecular FormulaC59H112N6O7+2
Molecular Weight1017.58 g/mol
Exact Mass1016.86
IUPAC Name[2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(NC(=O)CN1CCN(C(=O)C[N+](C)(C)C)CCN(C(=O)C[N+](C)(C)C)CC1)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C59H111N6O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-71-58(69)42-41-54(59(70)72-50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)60-55(66)51-61-43-45-62(56(67)52-64(3,4)5)47-48-63(46-44-61)57(68)53-65(6,7)8/h23-26,54H,9-22,27-53H2,1-8H3/q+1/p+1/b25-23-,26-24-
InChIKeyIDZJRGSAVUOGRF-YPAXQUSRSA-O
XLogP10.80
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.58
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate
CID 126556321
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate
CID 155015557
trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium
CID 121434498
[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium
CID 122232838
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium (CID 118563802) is [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(NC(=O)CN1CCN(C(=O)C[N+](C)(C)C)CCN(C(=O)C[N+](C)(C)C)CC1)C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium?
The InChIKey is IDZJRGSAVUOGRF-YPAXQUSRSA-O. The full InChI is InChI=1S/C59H111N6O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-71-58(69)42-41-54(59(70)72-50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)60-55(66)51-61-43-45-62(56(67)52-64(3,4)5)47-48-63(46-44-61)57(68)53-65(6,7)8/h23-26,54H,9-22,27-53H2,1-8H3/q+1/p+1/b25-23-,26-24-.
What are the key properties of [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium?
[2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium has a molecular weight of 1017.58 g/mol, XLogP of 10.80, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 118563802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).