bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate

C49H97NO4 — CID 167580076

IUPACbis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate
SMILESCC(C)CCC(CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCC(C)C)C(C)C)CCCCCCN(C)C)C(C)C
InChIInChI=1S/C49H97NO4/c1-41(2)34-36-46(43(5)6)30-25-39-53-48(51)32-22-15-11-13-19-27-45(29-21-17-18-24-38-50(9)10)28-20-14-12-16-23-33-49(52)54-40-26-31-47(44(7)8)37-35-42(3)4/h41-47H,11-40H2,1-10H3
InChIKeyDLLUMXSWQNTZKC-UHFFFAOYSA-N
MW764.32 g/mol
LogP14.64
Rot. Bonds39

About bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate

bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate (PubChem CID 167580076) has the molecular formula C49H97NO4 and a molecular weight of 764.32 g/mol. Its IUPAC name is bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate.

Molecular Properties

Compound Namebis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate
PubChem CID167580076
Molecular FormulaC49H97NO4
Molecular Weight764.32 g/mol
Exact Mass763.74
IUPAC Namebis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate
SMILESCC(C)CCC(CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCC(C)C)C(C)C)CCCCCCN(C)C)C(C)C
InChIInChI=1S/C49H97NO4/c1-41(2)34-36-46(43(5)6)30-25-39-53-48(51)32-22-15-11-13-19-27-45(29-21-17-18-24-38-50(9)10)28-20-14-12-16-23-33-49(52)54-40-26-31-47(44(7)8)37-35-42(3)4/h41-47H,11-40H2,1-10H3
InChIKeyDLLUMXSWQNTZKC-UHFFFAOYSA-N
XLogP14.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.32
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 71610324
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
CID 87116847
bis(bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butyl]heptadecanedioate);[9-[4-(dimethylamino)butanoyloxy]-17-(7-methyl-4-propan-2-yloctanoyl)oxyheptadecyl] 7-methyl-4-propan-2-yloctanoate;[8-[4-(dimethylamino)butyl]-15-(7-methyl-4-propan-2-yloctanoyl)oxypentadecyl] 7-methyl-4-propan-2-yloctanoate;methane;(6-methyl-3-propan-2-ylheptyl) 7-[3-(dimethylamino)-2-[7-(6-methyl-3-propan-2-ylheptoxy)-7-oxoheptoxy]propoxy]heptanoate;(7-methyl-4-propan-2-yloctyl) 7-[1-[3-(dimethylamino)propanoyloxy]-3-[6-(7-methyl-4-propan-2-yloctoxy)-6-oxohexoxy]propan-2-yl]oxyheptanoate
CID 159381594
1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
CID 167034731
bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate
CID 167543937
4-methylpentyl 16-methylheptadecanoate
CID 118937191
bis(5-methylhexyl) 3-propan-2-ylicosanedioate
CID 87117200
bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
CID 87116950
bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate?
The IUPAC name of bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate (CID 167580076) is bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate.
What is the SMILES notation for bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate?
The canonical SMILES for bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate is CC(C)CCC(CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCC(C)C)C(C)C)CCCCCCN(C)C)C(C)C.
What is the InChIKey of bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate?
The InChIKey is DLLUMXSWQNTZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO4/c1-41(2)34-36-46(43(5)6)30-25-39-53-48(51)32-22-15-11-13-19-27-45(29-21-17-18-24-38-50(9)10)28-20-14-12-16-23-33-49(52)54-40-26-31-47(44(7)8)37-35-42(3)4/h41-47H,11-40H2,1-10H3.
What are the key properties of bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate?
bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate has a molecular weight of 764.32 g/mol, XLogP of 14.64, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate is sourced from PubChem (CID 167580076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).