11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate

C39H73N4O4+ — CID 101258193

IUPAC11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCC)C(=O)OC(C)CCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C39H72N4O4/c1-5-7-9-10-11-12-15-18-22-28-37(44)40-30-24-23-27-36(41-38(45)29-20-8-6-2)39(46)47-35(3)26-21-17-14-13-16-19-25-31-43-33-32-42(4)34-43/h32-36H,5-31H2,1-4H3,(H-,40,41,44,45)/p+1/t35?,36-/m0/s1
InChIKeyPUADEOPDULMWKM-UHBYFKDRSA-O
MW662.04 g/mol
LogP8.64
Rot. Bonds32

About 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate

11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate (PubChem CID 101258193) has the molecular formula C39H73N4O4+ and a molecular weight of 662.04 g/mol. Its IUPAC name is 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate.

Molecular Properties

Compound Name11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
PubChem CID101258193
Molecular FormulaC39H73N4O4+
Molecular Weight662.04 g/mol
Exact Mass661.56
IUPAC Name11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCC)C(=O)OC(C)CCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C39H72N4O4/c1-5-7-9-10-11-12-15-18-22-28-37(44)40-30-24-23-27-36(41-38(45)29-20-8-6-2)39(46)47-35(3)26-21-17-14-13-16-19-25-31-43-33-32-42(4)34-43/h32-36H,5-31H2,1-4H3,(H-,40,41,44,45)/p+1/t35?,36-/m0/s1
InChIKeyPUADEOPDULMWKM-UHBYFKDRSA-O
XLogP8.64
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.04
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate
CID 101169751
11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
CID 101258188
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
CID 159752971

Frequently Asked Questions

What is the IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
The IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate (CID 101258193) is 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate.
What is the SMILES notation for 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
The canonical SMILES for 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCC)C(=O)OC(C)CCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
The InChIKey is PUADEOPDULMWKM-UHBYFKDRSA-O. The full InChI is InChI=1S/C39H72N4O4/c1-5-7-9-10-11-12-15-18-22-28-37(44)40-30-24-23-27-36(41-38(45)29-20-8-6-2)39(46)47-35(3)26-21-17-14-13-16-19-25-31-43-33-32-42(4)34-43/h32-36H,5-31H2,1-4H3,(H-,40,41,44,45)/p+1/t35?,36-/m0/s1.
What are the key properties of 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate has a molecular weight of 662.04 g/mol, XLogP of 8.64, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate is sourced from PubChem (CID 101258193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).