[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate

C34H49NO6P+ — CID 19743808

IUPAC[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCc1cccc(OCC(COP(=O)(O)Oc2cccc(C[n+]3ccccc3)c2)OC)c1
InChIInChI=1S/C34H48NO6P/c1-3-4-5-6-7-8-9-10-11-13-18-30-19-16-21-32(25-30)39-28-34(38-2)29-40-42(36,37)41-33-22-17-20-31(26-33)27-35-23-14-12-15-24-35/h12,14-17,19-26,34H,3-11,13,18,27-29H2,1-2H3/p+1
InChIKeyNKWIPEKAMDPVHZ-UHFFFAOYSA-O
MW598.74 g/mol
LogP8.08
Rot. Bonds22

About [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate

[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 19743808) has the molecular formula C34H49NO6P+ and a molecular weight of 598.74 g/mol. Its IUPAC name is [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
PubChem CID19743808
Molecular FormulaC34H49NO6P+
Molecular Weight598.74 g/mol
Exact Mass598.33
IUPAC Name[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCc1cccc(OCC(COP(=O)(O)Oc2cccc(C[n+]3ccccc3)c2)OC)c1
InChIInChI=1S/C34H48NO6P/c1-3-4-5-6-7-8-9-10-11-13-18-30-19-16-21-32(25-30)39-28-34(38-2)29-40-42(36,37)41-33-22-17-20-31(26-33)27-35-23-14-12-15-24-35/h12,14-17,19-26,34H,3-11,13,18,27-29H2,1-2H3/p+1
InChIKeyNKWIPEKAMDPVHZ-UHFFFAOYSA-O
XLogP8.08
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 19743946
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
2-methoxy-3-(3-tetradecylphenoxy)propan-1-ol
CID 14992307
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743881
[2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate
CID 19743799
[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 67805818
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 172739470
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172737748

Frequently Asked Questions

What is the IUPAC name of [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate (CID 19743808) is [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCc1cccc(OCC(COP(=O)(O)Oc2cccc(C[n+]3ccccc3)c2)OC)c1.
What is the InChIKey of [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is NKWIPEKAMDPVHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H48NO6P/c1-3-4-5-6-7-8-9-10-11-13-18-30-19-16-21-32(25-30)39-28-34(38-2)29-40-42(36,37)41-33-22-17-20-31(26-33)27-35-23-14-12-15-24-35/h12,14-17,19-26,34H,3-11,13,18,27-29H2,1-2H3/p+1.
What are the key properties of [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 598.74 g/mol, XLogP of 8.08, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 19743808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).