10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium

C33H70NO3+ — CID 14654659

IUPAC10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCC[N+](C)(C)C)OC
InChIInChI=1S/C33H70NO3/c1-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-36-31-33(35-5)32-37-30-27-24-21-18-16-19-22-25-28-34(2,3)4/h33H,6-32H2,1-5H3/q+1
InChIKeyAIGMTCFWTOZJKW-UHFFFAOYSA-N
MW528.93 g/mol
LogP9.34
Rot. Bonds31

About 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium

10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium (PubChem CID 14654659) has the molecular formula C33H70NO3+ and a molecular weight of 528.93 g/mol. Its IUPAC name is 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium.

Molecular Properties

Compound Name10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
PubChem CID14654659
Molecular FormulaC33H70NO3+
Molecular Weight528.93 g/mol
Exact Mass528.54
IUPAC Name10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCC[N+](C)(C)C)OC
InChIInChI=1S/C33H70NO3/c1-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-36-31-33(35-5)32-37-30-27-24-21-18-16-19-22-25-28-34(2,3)4/h33H,6-32H2,1-5H3/q+1
InChIKeyAIGMTCFWTOZJKW-UHFFFAOYSA-N
XLogP9.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
methanesulfonate;10-(2-methoxy-3-octadecoxypropyl)sulfonyldecyl-trimethylazanium
CID 14498230
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
9,10-didecoxydecyl(trimethyl)azanium chloride
CID 22463699
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
CID 132602463
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
3-hexadecoxy-2-methoxypropan-1-amine
CID 14992264
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413

Frequently Asked Questions

What is the IUPAC name of 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium?
The IUPAC name of 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium (CID 14654659) is 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium.
What is the SMILES notation for 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium?
The canonical SMILES for 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(COCCCCCCCCCC[N+](C)(C)C)OC.
What is the InChIKey of 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium?
The InChIKey is AIGMTCFWTOZJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H70NO3/c1-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-36-31-33(35-5)32-37-30-27-24-21-18-16-19-22-25-28-34(2,3)4/h33H,6-32H2,1-5H3/q+1.
What are the key properties of 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium?
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium has a molecular weight of 528.93 g/mol, XLogP of 9.34, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium is sourced from PubChem (CID 14654659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).