3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium

C25H42NO6+ — CID 71128752

IUPAC3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium
SMILESCCCCCCCCc1ccc(OCCOCC[N+](C)(C)CCC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H41NO6/c1-4-5-6-7-8-9-10-21-11-13-22(14-12-21)32-20-19-31-18-17-26(2,3)16-15-23(24(27)28)25(29)30/h11-14,23H,4-10,15-20H2,1-3H3,(H-,27,28,29,30)/p+1
InChIKeyIQRMOWHHICXPJZ-UHFFFAOYSA-O
MW452.61 g/mol
LogP4.24
Rot. Bonds19

About 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium

3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium (PubChem CID 71128752) has the molecular formula C25H42NO6+ and a molecular weight of 452.61 g/mol. Its IUPAC name is 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium.

Molecular Properties

Compound Name3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium
PubChem CID71128752
Molecular FormulaC25H42NO6+
Molecular Weight452.61 g/mol
Exact Mass452.30
IUPAC Name3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium
SMILESCCCCCCCCc1ccc(OCCOCC[N+](C)(C)CCC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H41NO6/c1-4-5-6-7-8-9-10-21-11-13-22(14-12-21)32-20-19-31-18-17-26(2,3)16-15-23(24(27)28)25(29)30/h11-14,23H,4-10,15-20H2,1-3H3,(H-,27,28,29,30)/p+1
InChIKeyIQRMOWHHICXPJZ-UHFFFAOYSA-O
XLogP4.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
2-(4-octylphenoxy)propanoic acid
CID 158773320
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoic acid
CID 174172216
azane;2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 173063713
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048

Frequently Asked Questions

What is the IUPAC name of 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium?
The IUPAC name of 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium (CID 71128752) is 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium.
What is the SMILES notation for 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium?
The canonical SMILES for 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium is CCCCCCCCc1ccc(OCCOCC[N+](C)(C)CCC(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium?
The InChIKey is IQRMOWHHICXPJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H41NO6/c1-4-5-6-7-8-9-10-21-11-13-22(14-12-21)32-20-19-31-18-17-26(2,3)16-15-23(24(27)28)25(29)30/h11-14,23H,4-10,15-20H2,1-3H3,(H-,27,28,29,30)/p+1.
What are the key properties of 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium?
3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium has a molecular weight of 452.61 g/mol, XLogP of 4.24, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium is sourced from PubChem (CID 71128752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).