azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid

C23H51NO6 — CID 172688556

IUPACazane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.N.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.C5H12O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;/h2-17H2,1H3,(H,19,20);6-9H,1-4H2;1H3
InChIKeyBJBQEVQASWRMTR-UHFFFAOYSA-N
MW437.66 g/mol
LogP4.44
Rot. Bonds20

About azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid

azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid (PubChem CID 172688556) has the molecular formula C23H51NO6 and a molecular weight of 437.66 g/mol. Its IUPAC name is azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid.

Molecular Properties

Compound Nameazane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
PubChem CID172688556
Molecular FormulaC23H51NO6
Molecular Weight437.66 g/mol
Exact Mass437.37
IUPAC Nameazane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.N.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.C5H12O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;/h2-17H2,1H3,(H,19,20);6-9H,1-4H2;1H3
InChIKeyBJBQEVQASWRMTR-UHFFFAOYSA-N
XLogP4.44
TPSA153.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.66
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
CID 86747076
azane;hexacosanoic acid
CID 173436690

Frequently Asked Questions

What is the IUPAC name of azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid?
The IUPAC name of azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid (CID 172688556) is azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid.
What is the SMILES notation for azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid?
The canonical SMILES for azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.N.OCC(CO)(CO)CO.
What is the InChIKey of azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid?
The InChIKey is BJBQEVQASWRMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H12O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;/h2-17H2,1H3,(H,19,20);6-9H,1-4H2;1H3.
What are the key properties of azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid?
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid has a molecular weight of 437.66 g/mol, XLogP of 4.44, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid is sourced from PubChem (CID 172688556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).