[1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium

C26H52NO6+ — CID 87209016

IUPAC[1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCC(CC(C)O)C(CC(C)O)(C(=O)O)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H51NO6/c1-7-8-9-10-11-12-13-14-15-16-17-22(18-20(2)28)26(25(32)33,19-21(3)29)23(24(30)31)27(4,5)6/h20-23,28-29H,7-19H2,1-6H3,(H-,30,31,32,33)/p+1
InChIKeyRBNYLVDLLLCMOF-UHFFFAOYSA-O
MW474.70 g/mol
LogP4.69
Rot. Bonds20

About [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium

[1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium (PubChem CID 87209016) has the molecular formula C26H52NO6+ and a molecular weight of 474.70 g/mol. Its IUPAC name is [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium.

Molecular Properties

Compound Name[1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium
PubChem CID87209016
Molecular FormulaC26H52NO6+
Molecular Weight474.70 g/mol
Exact Mass474.38
IUPAC Name[1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCC(CC(C)O)C(CC(C)O)(C(=O)O)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H51NO6/c1-7-8-9-10-11-12-13-14-15-16-17-22(18-20(2)28)26(25(32)33,19-21(3)29)23(24(30)31)27(4,5)6/h20-23,28-29H,7-19H2,1-6H3,(H-,30,31,32,33)/p+1
InChIKeyRBNYLVDLLLCMOF-UHFFFAOYSA-O
XLogP4.69
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.70
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-aminopropan-2-yl)icosan-2-ol
CID 87495669
2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
CID 90997561
(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium
CID 122611275
(2-carboxy-3-decyltetradecan-2-yl)-trimethylazanium
CID 122612624
(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
CID 20538026
[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium
CID 19045049
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
acetic acid;tridecan-2-ol
CID 71339808
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079

Frequently Asked Questions

What is the IUPAC name of [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium?
The IUPAC name of [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium (CID 87209016) is [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium.
What is the SMILES notation for [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium?
The canonical SMILES for [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium is CCCCCCCCCCCCC(CC(C)O)C(CC(C)O)(C(=O)O)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium?
The InChIKey is RBNYLVDLLLCMOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H51NO6/c1-7-8-9-10-11-12-13-14-15-16-17-22(18-20(2)28)26(25(32)33,19-21(3)29)23(24(30)31)27(4,5)6/h20-23,28-29H,7-19H2,1-6H3,(H-,30,31,32,33)/p+1.
What are the key properties of [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium?
[1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium has a molecular weight of 474.70 g/mol, XLogP of 4.69, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium is sourced from PubChem (CID 87209016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).