[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate

C38H51NO7P+ — CID 19743881

IUPAC[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2cccc(Cc3cc4ccccc4c[nH+]3)c2)OC)c1
InChIInChI=1S/C38H50NO7P/c1-3-4-5-6-7-8-9-10-11-14-23-43-35-20-16-21-36(27-35)44-29-38(42-2)30-45-47(40,41)46-37-22-15-17-31(25-37)24-34-26-32-18-12-13-19-33(32)28-39-34/h12-13,15-22,25-28,38H,3-11,14,23-24,29-30H2,1-2H3,(H,40,41)/p+1
InChIKeyVCKYKDIULUHANL-UHFFFAOYSA-O
MW664.80 g/mol
LogP9.13
Rot. Bonds23

About [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate

[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 19743881) has the molecular formula C38H51NO7P+ and a molecular weight of 664.80 g/mol. Its IUPAC name is [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
PubChem CID19743881
Molecular FormulaC38H51NO7P+
Molecular Weight664.80 g/mol
Exact Mass664.34
IUPAC Name[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2cccc(Cc3cc4ccccc4c[nH+]3)c2)OC)c1
InChIInChI=1S/C38H50NO7P/c1-3-4-5-6-7-8-9-10-11-14-23-43-35-20-16-21-36(27-35)44-29-38(42-2)30-45-47(40,41)46-37-22-15-17-31(25-37)24-34-26-32-18-12-13-19-33(32)28-39-34/h12-13,15-22,25-28,38H,3-11,14,23-24,29-30H2,1-2H3,(H,40,41)/p+1
InChIKeyVCKYKDIULUHANL-UHFFFAOYSA-O
XLogP9.13
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 19743808
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 67805818
[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 19743946
[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14819657
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
2-methoxy-3-(3-tetradecylphenoxy)propan-1-ol
CID 14992307
hexyl phenyl hydrogen phosphate
CID 66863526
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 70365131

Frequently Asked Questions

What is the IUPAC name of [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate (CID 19743881) is [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cccc(OCC(COP(=O)(O)Oc2cccc(Cc3cc4ccccc4c[nH+]3)c2)OC)c1.
What is the InChIKey of [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is VCKYKDIULUHANL-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H50NO7P/c1-3-4-5-6-7-8-9-10-11-14-23-43-35-20-16-21-36(27-35)44-29-38(42-2)30-45-47(40,41)46-37-22-15-17-31(25-37)24-34-26-32-18-12-13-19-33(32)28-39-34/h12-13,15-22,25-28,38H,3-11,14,23-24,29-30H2,1-2H3,(H,40,41)/p+1.
What are the key properties of [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate?
[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 664.80 g/mol, XLogP of 9.13, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 19743881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).