[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium

C77H145N4O12+ — CID 159791762

IUPAC[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)CCCC[N+](CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O)(CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O)CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C77H144N4O12/c1-5-9-13-17-21-25-29-33-37-41-50-66(62-71(83)84)70(82)54-45-46-58-81(59-47-55-78-75(91)67(63-72(85)86)51-42-38-34-30-26-22-18-14-10-6-2,60-48-56-79-76(92)68(64-73(87)88)52-43-39-35-31-27-23-19-15-11-7-3)61-49-57-80-77(93)69(65-74(89)90)53-44-40-36-32-28-24-20-16-12-8-4/h66-69H,5-65H2,1-4H3,(H6-,78,79,80,83,84,85,86,87,88,89,90,91,92,93)/p+1
InChIKeyDRPBNVOAEXOCDY-UHFFFAOYSA-O
MW1319.02 g/mol
LogP18.67
Rot. Bonds73

About [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium

[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium (PubChem CID 159791762) has the molecular formula C77H145N4O12+ and a molecular weight of 1319.02 g/mol. Its IUPAC name is [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium.

Molecular Properties

Compound Name[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium
PubChem CID159791762
Molecular FormulaC77H145N4O12+
Molecular Weight1319.02 g/mol
Exact Mass1318.09
IUPAC Name[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)CCCC[N+](CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O)(CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O)CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C77H144N4O12/c1-5-9-13-17-21-25-29-33-37-41-50-66(62-71(83)84)70(82)54-45-46-58-81(59-47-55-78-75(91)67(63-72(85)86)51-42-38-34-30-26-22-18-14-10-6-2,60-48-56-79-76(92)68(64-73(87)88)52-43-39-35-31-27-23-19-15-11-7-3)61-49-57-80-77(93)69(65-74(89)90)53-44-40-36-32-28-24-20-16-12-8-4/h66-69H,5-65H2,1-4H3,(H6-,78,79,80,83,84,85,86,87,88,89,90,91,92,93)/p+1
InChIKeyDRPBNVOAEXOCDY-UHFFFAOYSA-O
XLogP18.67
TPSA253.57 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds73
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.02
LogP ≤ 518.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-undecylheptadecanoic acid
CID 54465348
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
CID 139947020
4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
N-octadecyl-2-octylicosanamide
CID 154636535
3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid
CID 58852603
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltetradecanedioic acid
CID 21327661
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571

Frequently Asked Questions

What is the IUPAC name of [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium?
The IUPAC name of [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium (CID 159791762) is [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium.
What is the SMILES notation for [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium?
The canonical SMILES for [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium is CCCCCCCCCCCCC(CC(=O)O)C(=O)CCCC[N+](CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O)(CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O)CCCNC(=O)C(CCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium?
The InChIKey is DRPBNVOAEXOCDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C77H144N4O12/c1-5-9-13-17-21-25-29-33-37-41-50-66(62-71(83)84)70(82)54-45-46-58-81(59-47-55-78-75(91)67(63-72(85)86)51-42-38-34-30-26-22-18-14-10-6-2,60-48-56-79-76(92)68(64-73(87)88)52-43-39-35-31-27-23-19-15-11-7-3)61-49-57-80-77(93)69(65-74(89)90)53-44-40-36-32-28-24-20-16-12-8-4/h66-69H,5-65H2,1-4H3,(H6-,78,79,80,83,84,85,86,87,88,89,90,91,92,93)/p+1.
What are the key properties of [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium?
[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium has a molecular weight of 1319.02 g/mol, XLogP of 18.67, 73 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium is sourced from PubChem (CID 159791762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).