(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate

C34H54NO4+ — CID 19743933

IUPAC(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1cccc(C[n+]2ccccc2C)c1)OC
InChIInChI=1S/C34H54NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-38-28-33(37-3)29-39-34(36)32-23-20-22-31(26-32)27-35-24-18-17-21-30(35)2/h17-18,20-24,26,33H,4-16,19,25,27-29H2,1-3H3/q+1
InChIKeyPKRHPNFZQXCQJI-UHFFFAOYSA-N
MW540.81 g/mol
LogP8.00
Rot. Bonds23

About (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate

(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate (PubChem CID 19743933) has the molecular formula C34H54NO4+ and a molecular weight of 540.81 g/mol. Its IUPAC name is (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate
PubChem CID19743933
Molecular FormulaC34H54NO4+
Molecular Weight540.81 g/mol
Exact Mass540.40
IUPAC Name(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1cccc(C[n+]2ccccc2C)c1)OC
InChIInChI=1S/C34H54NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-38-28-33(37-3)29-39-34(36)32-23-20-22-31(26-32)27-35-24-18-17-21-30(35)2/h17-18,20-24,26,33H,4-16,19,25,27-29H2,1-3H3/q+1
InChIKeyPKRHPNFZQXCQJI-UHFFFAOYSA-N
XLogP8.00
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate
CID 56975752
(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate
CID 19743713
2-decoxyethyl 3-butylbenzoate
CID 140608717
hexyl 3-(aminomethyl)benzoate
CID 61302496
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-[[4-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743819
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-(3-methoxyoctyl)benzoic acid
CID 175029546
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate?
The IUPAC name of (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate (CID 19743933) is (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate.
What is the SMILES notation for (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate?
The canonical SMILES for (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate is CCCCCCCCCCCCCCCCOCC(COC(=O)c1cccc(C[n+]2ccccc2C)c1)OC.
What is the InChIKey of (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate?
The InChIKey is PKRHPNFZQXCQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-38-28-33(37-3)29-39-34(36)32-23-20-22-31(26-32)27-35-24-18-17-21-30(35)2/h17-18,20-24,26,33H,4-16,19,25,27-29H2,1-3H3/q+1.
What are the key properties of (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate?
(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate has a molecular weight of 540.81 g/mol, XLogP of 8.00, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate is sourced from PubChem (CID 19743933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).