1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium

C38H58NO3+ — CID 19743831

IUPAC1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OCC
InChIInChI=1S/C38H58NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-29-40-32-37(42-4-2)33-41-31-35-26-24-34(25-27-35)30-39-28-20-22-36-21-17-18-23-38(36)39/h17-18,20-28,37H,3-16,19,29-33H2,1-2H3/q+1
InChIKeyDVLSBQLGSRGGAF-UHFFFAOYSA-N
MW576.89 g/mol
LogP9.60
Rot. Bonds25

About 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium

1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium (PubChem CID 19743831) has the molecular formula C38H58NO3+ and a molecular weight of 576.89 g/mol. Its IUPAC name is 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium.

Molecular Properties

Compound Name1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
PubChem CID19743831
Molecular FormulaC38H58NO3+
Molecular Weight576.89 g/mol
Exact Mass576.44
IUPAC Name1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OCC
InChIInChI=1S/C38H58NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-29-40-32-37(42-4-2)33-41-31-35-26-24-34(25-27-35)30-39-28-20-22-36-21-17-18-23-38(36)39/h17-18,20-28,37H,3-16,19,29-33H2,1-2H3/q+1
InChIKeyDVLSBQLGSRGGAF-UHFFFAOYSA-N
XLogP9.60
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 59.60
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_1', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743819
[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate
CID 19743804
(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 70365131
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride
CID 71349193
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine
CID 19897854
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
The IUPAC name of 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium (CID 19743831) is 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium.
What is the SMILES notation for 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
The canonical SMILES for 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium is CCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OCC.
What is the InChIKey of 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
The InChIKey is DVLSBQLGSRGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-29-40-32-37(42-4-2)33-41-31-35-26-24-34(25-27-35)30-39-28-20-22-36-21-17-18-23-38(36)39/h17-18,20-28,37H,3-16,19,29-33H2,1-2H3/q+1.
What are the key properties of 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium has a molecular weight of 576.89 g/mol, XLogP of 9.60, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium is sourced from PubChem (CID 19743831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).