12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane

C30H63NO10P- — CID 157271265

IUPAC12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane
SMILESC.COCCOCC(COCCCCCCC(=O)NCCCCCCCCCCCCOP(=O)([O-])OC)OCCOC
InChIInChI=1S/C29H60NO10P.CH4/c1-34-22-24-38-27-28(39-25-23-35-2)26-37-20-16-13-10-14-18-29(31)30-19-15-11-8-6-4-5-7-9-12-17-21-40-41(32,33)36-3;/h28H,4-27H2,1-3H3,(H,30,31)(H,32,33);1H4/p-1
InChIKeyAYOJOBJRYBUFHA-UHFFFAOYSA-M
MW628.81 g/mol
LogP5.43
Rot. Bonds33

About 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane

12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane (PubChem CID 157271265) has the molecular formula C30H63NO10P- and a molecular weight of 628.81 g/mol. Its IUPAC name is 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane.

Molecular Properties

Compound Name12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane
PubChem CID157271265
Molecular FormulaC30H63NO10P-
Molecular Weight628.81 g/mol
Exact Mass628.42
IUPAC Name12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane
SMILESC.COCCOCC(COCCCCCCC(=O)NCCCCCCCCCCCCOP(=O)([O-])OC)OCCOC
InChIInChI=1S/C29H60NO10P.CH4/c1-34-22-24-38-27-28(39-25-23-35-2)26-37-20-16-13-10-14-18-29(31)30-19-15-11-8-6-4-5-7-9-12-17-21-40-41(32,33)36-3;/h28H,4-27H2,1-3H3,(H,30,31)(H,32,33);1H4/p-1
InChIKeyAYOJOBJRYBUFHA-UHFFFAOYSA-M
XLogP5.43
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-[3-[2,3-bis(2-methoxyethoxy)propoxy]propyl]-4,4-dimethylpentanamide;methane
CID 159659856
6-[(2-azidoacetyl)amino]hexyl methyl phosphate
CID 59620616
4-[2,3-bis(2-methoxyethoxy)propoxycarbonylamino]butoxy-methylphosphinic acid
CID 59728810
6-(hexanoylamino)-N-(7-methoxyheptyl)hexanamide
CID 170966383
N-[3-[2,3-bis(2-methoxyethoxy)propoxy]propyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 118907319
4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid
CID 59728788
[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87356824
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate
CID 58404342
[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate
CID 161014727
N-[6-[methoxy(methylsulfanyl)phosphoryl]oxyhexyl]hexadecanamide
CID 177366164

Frequently Asked Questions

What is the IUPAC name of 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane?
The IUPAC name of 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane (CID 157271265) is 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane.
What is the SMILES notation for 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane?
The canonical SMILES for 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane is C.COCCOCC(COCCCCCCC(=O)NCCCCCCCCCCCCOP(=O)([O-])OC)OCCOC.
What is the InChIKey of 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane?
The InChIKey is AYOJOBJRYBUFHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H60NO10P.CH4/c1-34-22-24-38-27-28(39-25-23-35-2)26-37-20-16-13-10-14-18-29(31)30-19-15-11-8-6-4-5-7-9-12-17-21-40-41(32,33)36-3;/h28H,4-27H2,1-3H3,(H,30,31)(H,32,33);1H4/p-1.
What are the key properties of 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane?
12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane has a molecular weight of 628.81 g/mol, XLogP of 5.43, 33 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane is sourced from PubChem (CID 157271265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).