1-aminooctadecyl 6-methylheptyl hydrogen phosphate

C26H56NO4P — CID 175594920

IUPAC1-aminooctadecyl 6-methylheptyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(N)OP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C26H56NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)31-32(28,29)30-24-21-18-19-22-25(2)3/h25-26H,4-24,27H2,1-3H3,(H,28,29)
InChIKeyJPMQLQPIKKCAGM-UHFFFAOYSA-N
MW477.71 g/mol
LogP8.88
Rot. Bonds25

About 1-aminooctadecyl 6-methylheptyl hydrogen phosphate

1-aminooctadecyl 6-methylheptyl hydrogen phosphate (PubChem CID 175594920) has the molecular formula C26H56NO4P and a molecular weight of 477.71 g/mol. Its IUPAC name is 1-aminooctadecyl 6-methylheptyl hydrogen phosphate.

Molecular Properties

Compound Name1-aminooctadecyl 6-methylheptyl hydrogen phosphate
PubChem CID175594920
Molecular FormulaC26H56NO4P
Molecular Weight477.71 g/mol
Exact Mass477.39
IUPAC Name1-aminooctadecyl 6-methylheptyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(N)OP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C26H56NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)31-32(28,29)30-24-21-18-19-22-25(2)3/h25-26H,4-24,27H2,1-3H3,(H,28,29)
InChIKeyJPMQLQPIKKCAGM-UHFFFAOYSA-N
XLogP8.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-aminooctadecyl bis(4-methylpentyl) phosphate
CID 90201142
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
methyl 6-methylheptyl hydrogen phosphate
CID 174422400

Frequently Asked Questions

What is the IUPAC name of 1-aminooctadecyl 6-methylheptyl hydrogen phosphate?
The IUPAC name of 1-aminooctadecyl 6-methylheptyl hydrogen phosphate (CID 175594920) is 1-aminooctadecyl 6-methylheptyl hydrogen phosphate.
What is the SMILES notation for 1-aminooctadecyl 6-methylheptyl hydrogen phosphate?
The canonical SMILES for 1-aminooctadecyl 6-methylheptyl hydrogen phosphate is CCCCCCCCCCCCCCCCCC(N)OP(=O)(O)OCCCCCC(C)C.
What is the InChIKey of 1-aminooctadecyl 6-methylheptyl hydrogen phosphate?
The InChIKey is JPMQLQPIKKCAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)31-32(28,29)30-24-21-18-19-22-25(2)3/h25-26H,4-24,27H2,1-3H3,(H,28,29).
What are the key properties of 1-aminooctadecyl 6-methylheptyl hydrogen phosphate?
1-aminooctadecyl 6-methylheptyl hydrogen phosphate has a molecular weight of 477.71 g/mol, XLogP of 8.88, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooctadecyl 6-methylheptyl hydrogen phosphate is sourced from PubChem (CID 175594920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).