(2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium

C45H92NO2+ — CID 57224330

IUPAC(2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium
SMILESCCCCCCCCCCCCCCC(O)(C[N+](C)(CCCCCCCC)CCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C45H92NO2/c1-6-10-14-18-22-24-25-26-28-30-32-36-40-45(48,44(47)39-35-31-29-27-23-19-15-11-7-2)43-46(5,41-37-33-20-16-12-8-3)42-38-34-21-17-13-9-4/h48H,6-43H2,1-5H3/q+1
InChIKeyRLQUZWFWKTXSTL-UHFFFAOYSA-N
MW679.24 g/mol
LogP14.47
Rot. Bonds40

About (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium

(2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium (PubChem CID 57224330) has the molecular formula C45H92NO2+ and a molecular weight of 679.24 g/mol. Its IUPAC name is (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium.

Molecular Properties

Compound Name(2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium
PubChem CID57224330
Molecular FormulaC45H92NO2+
Molecular Weight679.24 g/mol
Exact Mass678.71
IUPAC Name(2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium
SMILESCCCCCCCCCCCCCCC(O)(C[N+](C)(CCCCCCCC)CCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C45H92NO2/c1-6-10-14-18-22-24-25-26-28-30-32-36-40-45(48,44(47)39-35-31-29-27-23-19-15-11-7-2)43-46(5,41-37-33-20-16-12-8-3)42-38-34-21-17-13-9-4/h48H,6-43H2,1-5H3/q+1
InChIKeyRLQUZWFWKTXSTL-UHFFFAOYSA-N
XLogP14.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.24
LogP ≤ 514.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-ethyl-3-hydroxydecan-4-one
CID 103446891
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
7-hydroxy-7-prop-2-enyldodecan-6-one
CID 88832433
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
dodecyl-diethyl-methylazanium
CID 14494908
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2-hydroxy-2-pentylheptanoic acid
CID 18462857
6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88681995

Frequently Asked Questions

What is the IUPAC name of (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium?
The IUPAC name of (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium (CID 57224330) is (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium.
What is the SMILES notation for (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium?
The canonical SMILES for (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium is CCCCCCCCCCCCCCC(O)(C[N+](C)(CCCCCCCC)CCCCCCCC)C(=O)CCCCCCCCCCC.
What is the InChIKey of (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium?
The InChIKey is RLQUZWFWKTXSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92NO2/c1-6-10-14-18-22-24-25-26-28-30-32-36-40-45(48,44(47)39-35-31-29-27-23-19-15-11-7-2)43-46(5,41-37-33-20-16-12-8-3)42-38-34-21-17-13-9-4/h48H,6-43H2,1-5H3/q+1.
What are the key properties of (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium?
(2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium has a molecular weight of 679.24 g/mol, XLogP of 14.47, 40 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium is sourced from PubChem (CID 57224330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).