(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate

C34H43NO5P+ — CID 70365131

IUPAC(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2ccc(C[n+]3cccc4ccccc43)cc2)c1
InChIInChI=1S/C34H42NO5P/c1-2-3-4-5-6-7-8-9-10-13-26-38-32-18-14-19-33(27-32)40-41(36,37)39-31-23-21-29(22-24-31)28-35-25-15-17-30-16-11-12-20-34(30)35/h11-12,14-25,27H,2-10,13,26,28H2,1H3/p+1
InChIKeyYFBPWZQMOKAWOH-UHFFFAOYSA-O
MW576.69 g/mol
LogP9.03
Rot. Bonds18

About (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate

(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 70365131) has the molecular formula C34H43NO5P+ and a molecular weight of 576.69 g/mol. Its IUPAC name is (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
PubChem CID70365131
Molecular FormulaC34H43NO5P+
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Name(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2ccc(C[n+]3cccc4ccccc43)cc2)c1
InChIInChI=1S/C34H42NO5P/c1-2-3-4-5-6-7-8-9-10-13-26-38-32-18-14-19-33(27-32)40-41(36,37)39-31-23-21-29(22-24-31)28-35-25-15-17-30-16-11-12-20-34(30)35/h11-12,14-25,27H,2-10,13,26,28H2,1H3/p+1
InChIKeyYFBPWZQMOKAWOH-UHFFFAOYSA-O
XLogP9.03
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tris(3-tetradecoxyphenyl) phosphate
CID 139759715
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
1,3-dihexadecoxybenzene
CID 12686834
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57136777
3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342159
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
CID 139759718
1-(2,3-dichloro-5-heptoxypent-2-enyl)quinolin-1-ium chloride
CID 71349193
[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743881
(4-dodecoxyphenoxy)-methylphosphinic acid
CID 139804509

Frequently Asked Questions

What is the IUPAC name of (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate (CID 70365131) is (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2ccc(C[n+]3cccc4ccccc43)cc2)c1.
What is the InChIKey of (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is YFBPWZQMOKAWOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42NO5P/c1-2-3-4-5-6-7-8-9-10-13-26-38-32-18-14-19-33(27-32)40-41(36,37)39-31-23-21-29(22-24-31)28-35-25-15-17-30-16-11-12-20-34(30)35/h11-12,14-25,27H,2-10,13,26,28H2,1H3/p+1.
What are the key properties of (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate?
(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 576.69 g/mol, XLogP of 9.03, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 70365131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).