1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium

C37H56NO3+ — CID 19743819

IUPAC1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OC
InChIInChI=1S/C37H56NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-40-31-36(39-2)32-41-30-34-25-23-33(24-26-34)29-38-27-19-21-35-20-16-17-22-37(35)38/h16-17,19-27,36H,3-15,18,28-32H2,1-2H3/q+1
InChIKeyDVUVKOLWEBBBFZ-UHFFFAOYSA-N
MW562.86 g/mol
LogP9.21
Rot. Bonds24

About 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium

1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium (PubChem CID 19743819) has the molecular formula C37H56NO3+ and a molecular weight of 562.86 g/mol. Its IUPAC name is 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium.

Molecular Properties

Compound Name1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
PubChem CID19743819
Molecular FormulaC37H56NO3+
Molecular Weight562.86 g/mol
Exact Mass562.43
IUPAC Name1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OC
InChIInChI=1S/C37H56NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-40-31-36(39-2)32-41-30-34-25-23-33(24-26-34)29-38-27-19-21-35-20-16-17-22-37(35)38/h16-17,19-27,36H,3-15,18,28-32H2,1-2H3/q+1
InChIKeyDVUVKOLWEBBBFZ-UHFFFAOYSA-N
XLogP9.21
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.86
LogP ≤ 59.21
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-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743831
[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
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate
CID 19743933
1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride
CID 71349193
1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium
CID 54448311
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
The IUPAC name of 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium (CID 19743819) is 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium.
What is the SMILES notation for 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
The canonical SMILES for 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium is CCCCCCCCCCCCCCCCOCC(COCc1ccc(C[n+]2cccc3ccccc32)cc1)OC.
What is the InChIKey of 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
The InChIKey is DVUVKOLWEBBBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-40-31-36(39-2)32-41-30-34-25-23-33(24-26-34)29-38-27-19-21-35-20-16-17-22-37(35)38/h16-17,19-27,36H,3-15,18,28-32H2,1-2H3/q+1.
What are the key properties of 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium?
1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium has a molecular weight of 562.86 g/mol, XLogP of 9.21, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium is sourced from PubChem (CID 19743819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).