methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate

C34H63N4O4+ — CID 101169751

IUPACmethyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCn1cc[n+](C)c1)C(=O)OC
InChIInChI=1S/C34H62N4O4/c1-4-5-6-7-8-9-12-15-18-24-32(39)35-26-21-20-23-31(34(41)42-3)36-33(40)25-19-16-13-10-11-14-17-22-27-38-29-28-37(2)30-38/h28-31H,4-27H2,1-3H3,(H-,35,36,39,40)/p+1
InChIKeyZGAISDZLAWUYLR-UHFFFAOYSA-O
MW591.90 g/mol
LogP6.69
Rot. Bonds28

About methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate

methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate (PubChem CID 101169751) has the molecular formula C34H63N4O4+ and a molecular weight of 591.90 g/mol. Its IUPAC name is methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate
PubChem CID101169751
Molecular FormulaC34H63N4O4+
Molecular Weight591.90 g/mol
Exact Mass591.48
IUPAC Namemethyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCn1cc[n+](C)c1)C(=O)OC
InChIInChI=1S/C34H62N4O4/c1-4-5-6-7-8-9-12-15-18-24-32(39)35-26-21-20-23-31(34(41)42-3)36-33(40)25-19-16-13-10-11-14-17-22-27-38-29-28-37(2)30-38/h28-31H,4-27H2,1-3H3,(H-,35,36,39,40)/p+1
InChIKeyZGAISDZLAWUYLR-UHFFFAOYSA-O
XLogP6.69
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 56.69
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'}

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Related Compounds

11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
CID 101258193
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
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
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021

Frequently Asked Questions

What is the IUPAC name of methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate?
The IUPAC name of methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate (CID 101169751) is methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate.
What is the SMILES notation for methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate?
The canonical SMILES for methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate is CCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCn1cc[n+](C)c1)C(=O)OC.
What is the InChIKey of methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate?
The InChIKey is ZGAISDZLAWUYLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H62N4O4/c1-4-5-6-7-8-9-12-15-18-24-32(39)35-26-21-20-23-31(34(41)42-3)36-33(40)25-19-16-13-10-11-14-17-22-27-38-29-28-37(2)30-38/h28-31H,4-27H2,1-3H3,(H-,35,36,39,40)/p+1.
What are the key properties of methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate?
methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate has a molecular weight of 591.90 g/mol, XLogP of 6.69, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate is sourced from PubChem (CID 101169751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).