(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride

C24H44ClNO2 — CID 173369291

IUPAC(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
SMILESCC(=O)[O-].CCCCCCCCCCCCc1ccc(C[N+](C)(C)C)cc1.Cl
InChIInChI=1S/C22H40N.C2H4O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-18-22(19-17-21)20-23(2,3)4;1-2(3)4;/h16-19H,5-15,20H2,1-4H3;1H3,(H,3,4);1H/q+1;;/p-1
InChIKeySGOYIHVBQZOPCN-UHFFFAOYSA-M
MW414.07 g/mol
LogP5.53
Rot. Bonds13

About (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride

(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride (PubChem CID 173369291) has the molecular formula C24H44ClNO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride.

Molecular Properties

Compound Name(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
PubChem CID173369291
Molecular FormulaC24H44ClNO2
Molecular Weight414.07 g/mol
Exact Mass413.31
IUPAC Name(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
SMILESCC(=O)[O-].CCCCCCCCCCCCc1ccc(C[N+](C)(C)C)cc1.Cl
InChIInChI=1S/C22H40N.C2H4O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-18-22(19-17-21)20-23(2,3)4;1-2(3)4;/h16-19H,5-15,20H2,1-4H3;1H3,(H,3,4);1H/q+1;;/p-1
InChIKeySGOYIHVBQZOPCN-UHFFFAOYSA-M
XLogP5.53
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.07
LogP ≤ 55.53
H-Bond Donors ≤ 50
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

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CID 23717024
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sodium 4-decylbenzoate
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4-(4-hexylphenyl)butan-2-one
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[2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate
CID 19902475
disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate
CID 58596463
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-octatriacontylbenzenesulfonic acid
CID 101306527
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-heptacosylbenzenesulfonic acid
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1-butyl-4-nonylbenzene
CID 59545302
sodium 2-(4-dodecylphenyl)sulfanylacetate
CID 139931915

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride?
The IUPAC name of (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride (CID 173369291) is (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride.
What is the SMILES notation for (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride?
The canonical SMILES for (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride is CC(=O)[O-].CCCCCCCCCCCCc1ccc(C[N+](C)(C)C)cc1.Cl.
What is the InChIKey of (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride?
The InChIKey is SGOYIHVBQZOPCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40N.C2H4O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-18-22(19-17-21)20-23(2,3)4;1-2(3)4;/h16-19H,5-15,20H2,1-4H3;1H3,(H,3,4);1H/q+1;;/p-1.
What are the key properties of (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride?
(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride has a molecular weight of 414.07 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride is sourced from PubChem (CID 173369291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).