1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate

C38H70NO6P — CID 57298699

IUPAC1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CC(COP(=O)(O)OC(CC)CCN(C)C)CC(=O)CC
InChIInChI=1S/C38H70NO6P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-43-38-27-24-23-26-35(38)31-34(32-36(40)7-2)33-44-46(41,42)45-37(8-3)28-29-39(4)5/h23-24,26-27,34,37H,6-22,25,28-33H2,1-5H3,(H,41,42)
InChIKeyVAICLQZLELXIOB-UHFFFAOYSA-N
MW667.95 g/mol
LogP10.72
Rot. Bonds32

About 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate

1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate (PubChem CID 57298699) has the molecular formula C38H70NO6P and a molecular weight of 667.95 g/mol. Its IUPAC name is 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate.

Molecular Properties

Compound Name1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate
PubChem CID57298699
Molecular FormulaC38H70NO6P
Molecular Weight667.95 g/mol
Exact Mass667.49
IUPAC Name1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CC(COP(=O)(O)OC(CC)CCN(C)C)CC(=O)CC
InChIInChI=1S/C38H70NO6P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-43-38-27-24-23-26-35(38)31-34(32-36(40)7-2)33-44-46(41,42)45-37(8-3)28-29-39(4)5/h23-24,26-27,34,37H,6-22,25,28-33H2,1-5H3,(H,41,42)
InChIKeyVAICLQZLELXIOB-UHFFFAOYSA-N
XLogP10.72
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.95
LogP ≤ 510.72
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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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate?
The IUPAC name of 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate (CID 57298699) is 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate.
What is the SMILES notation for 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate?
The canonical SMILES for 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOc1ccccc1CC(COP(=O)(O)OC(CC)CCN(C)C)CC(=O)CC.
What is the InChIKey of 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate?
The InChIKey is VAICLQZLELXIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70NO6P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-43-38-27-24-23-26-35(38)31-34(32-36(40)7-2)33-44-46(41,42)45-37(8-3)28-29-39(4)5/h23-24,26-27,34,37H,6-22,25,28-33H2,1-5H3,(H,41,42).
What are the key properties of 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate?
1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate has a molecular weight of 667.95 g/mol, XLogP of 10.72, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate is sourced from PubChem (CID 57298699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).