1-(didecylamino)heptyl octyl hydrogen phosphate

C35H74NO4P — CID 170336134

IUPAC1-(didecylamino)heptyl octyl hydrogen phosphate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(CCCCCC)OP(=O)(O)OCCCCCCCC
InChIInChI=1S/C35H74NO4P/c1-5-9-13-17-20-22-24-28-32-36(33-29-25-23-21-18-14-10-6-2)35(31-27-16-12-8-4)40-41(37,38)39-34-30-26-19-15-11-7-3/h35H,5-34H2,1-4H3,(H,37,38)
InChIKeyICKQHZCXUPRTHE-UHFFFAOYSA-N
MW603.95 g/mol
LogP12.36
Rot. Bonds34

About 1-(didecylamino)heptyl octyl hydrogen phosphate

1-(didecylamino)heptyl octyl hydrogen phosphate (PubChem CID 170336134) has the molecular formula C35H74NO4P and a molecular weight of 603.95 g/mol. Its IUPAC name is 1-(didecylamino)heptyl octyl hydrogen phosphate.

Molecular Properties

Compound Name1-(didecylamino)heptyl octyl hydrogen phosphate
PubChem CID170336134
Molecular FormulaC35H74NO4P
Molecular Weight603.95 g/mol
Exact Mass603.54
IUPAC Name1-(didecylamino)heptyl octyl hydrogen phosphate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(CCCCCC)OP(=O)(O)OCCCCCCCC
InChIInChI=1S/C35H74NO4P/c1-5-9-13-17-20-22-24-28-32-36(33-29-25-23-21-18-14-10-6-2)35(31-27-16-12-8-4)40-41(37,38)39-34-30-26-19-15-11-7-3/h35H,5-34H2,1-4H3,(H,37,38)
InChIKeyICKQHZCXUPRTHE-UHFFFAOYSA-N
XLogP12.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.95
LogP ≤ 512.36
H-Bond Donors ≤ 51
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-(didecylamino)octyl undecyl hydrogen phosphate
CID 170336199
1-(dioctylamino)octyl octyl hydrogen phosphate
CID 170336085
1-(dioctylamino)nonyl nonyl hydrogen phosphate
CID 170336245
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501

Frequently Asked Questions

What is the IUPAC name of 1-(didecylamino)heptyl octyl hydrogen phosphate?
The IUPAC name of 1-(didecylamino)heptyl octyl hydrogen phosphate (CID 170336134) is 1-(didecylamino)heptyl octyl hydrogen phosphate.
What is the SMILES notation for 1-(didecylamino)heptyl octyl hydrogen phosphate?
The canonical SMILES for 1-(didecylamino)heptyl octyl hydrogen phosphate is CCCCCCCCCCN(CCCCCCCCCC)C(CCCCCC)OP(=O)(O)OCCCCCCCC.
What is the InChIKey of 1-(didecylamino)heptyl octyl hydrogen phosphate?
The InChIKey is ICKQHZCXUPRTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74NO4P/c1-5-9-13-17-20-22-24-28-32-36(33-29-25-23-21-18-14-10-6-2)35(31-27-16-12-8-4)40-41(37,38)39-34-30-26-19-15-11-7-3/h35H,5-34H2,1-4H3,(H,37,38).
What are the key properties of 1-(didecylamino)heptyl octyl hydrogen phosphate?
1-(didecylamino)heptyl octyl hydrogen phosphate has a molecular weight of 603.95 g/mol, XLogP of 12.36, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(didecylamino)heptyl octyl hydrogen phosphate is sourced from PubChem (CID 170336134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).