6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate

C31H65N2O4P — CID 176554769

IUPAC6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate
SMILESCCCCCCCCCOP(=O)(O)OCCCCCCN1CCN(C(CCCCC)CCCCCC)CC1
InChIInChI=1S/C31H65N2O4P/c1-4-7-10-12-13-15-20-29-36-38(34,35)37-30-21-16-14-19-24-32-25-27-33(28-26-32)31(22-17-9-6-3)23-18-11-8-5-2/h31H,4-30H2,1-3H3,(H,34,35)
InChIKeyQHLMINSHSRUSFU-UHFFFAOYSA-N
MW560.85 g/mol
LogP8.97
Rot. Bonds27

About 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate

6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate (PubChem CID 176554769) has the molecular formula C31H65N2O4P and a molecular weight of 560.85 g/mol. Its IUPAC name is 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate.

Molecular Properties

Compound Name6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate
PubChem CID176554769
Molecular FormulaC31H65N2O4P
Molecular Weight560.85 g/mol
Exact Mass560.47
IUPAC Name6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate
SMILESCCCCCCCCCOP(=O)(O)OCCCCCCN1CCN(C(CCCCC)CCCCCC)CC1
InChIInChI=1S/C31H65N2O4P/c1-4-7-10-12-13-15-20-29-36-38(34,35)37-30-21-16-14-19-24-32-25-27-33(28-26-32)31(22-17-9-6-3)23-18-11-8-5-2/h31H,4-30H2,1-3H3,(H,34,35)
InChIKeyQHLMINSHSRUSFU-UHFFFAOYSA-N
XLogP8.97
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 58.97
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'}

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Related Compounds

hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 23641768
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
acetic acid;dioctyl hydrogen phosphate
CID 175176967

Frequently Asked Questions

What is the IUPAC name of 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate?
The IUPAC name of 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate (CID 176554769) is 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate.
What is the SMILES notation for 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate?
The canonical SMILES for 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate is CCCCCCCCCOP(=O)(O)OCCCCCCN1CCN(C(CCCCC)CCCCCC)CC1.
What is the InChIKey of 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate?
The InChIKey is QHLMINSHSRUSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65N2O4P/c1-4-7-10-12-13-15-20-29-36-38(34,35)37-30-21-16-14-19-24-32-25-27-33(28-26-32)31(22-17-9-6-3)23-18-11-8-5-2/h31H,4-30H2,1-3H3,(H,34,35).
What are the key properties of 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate?
6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate has a molecular weight of 560.85 g/mol, XLogP of 8.97, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate is sourced from PubChem (CID 176554769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).