bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

C45H87NO6 — CID 71610324

IUPACbis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCC(C)CCC(CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCC(C)C)C(C)C)OC(=O)CCCN(C)C)C(C)C
InChIInChI=1S/C45H87NO6/c1-36(2)27-29-40(38(5)6)31-34-50-43(47)24-19-15-11-13-17-22-42(52-45(49)26-21-33-46(9)10)23-18-14-12-16-20-25-44(48)51-35-32-41(39(7)8)30-28-37(3)4/h36-42H,11-35H2,1-10H3
InChIKeyQERRETOYKJWHKI-UHFFFAOYSA-N
MW738.19 g/mol
LogP11.98
Rot. Bonds35

About bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (PubChem CID 71610324) has the molecular formula C45H87NO6 and a molecular weight of 738.19 g/mol. Its IUPAC name is bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.

Molecular Properties

Compound Namebis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
PubChem CID71610324
Molecular FormulaC45H87NO6
Molecular Weight738.19 g/mol
Exact Mass737.65
IUPAC Namebis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCC(C)CCC(CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCC(C)C)C(C)C)OC(=O)CCCN(C)C)C(C)C
InChIInChI=1S/C45H87NO6/c1-36(2)27-29-40(38(5)6)31-34-50-43(47)24-19-15-11-13-17-22-42(52-45(49)26-21-33-46(9)10)23-18-14-12-16-20-25-44(48)51-35-32-41(39(7)8)30-28-37(3)4/h36-42H,11-35H2,1-10H3
InChIKeyQERRETOYKJWHKI-UHFFFAOYSA-N
XLogP11.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.19
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate
CID 167580076
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
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
2,9-dimethyldecan-5-yl 4-(dimethylamino)butanoate;2,9-dimethyldecan-5-yl 5-(dimethylamino)pentanoate
CID 157146659
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487

Frequently Asked Questions

What is the IUPAC name of bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The IUPAC name of bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (CID 71610324) is bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.
What is the SMILES notation for bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The canonical SMILES for bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is CC(C)CCC(CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCC(C)C)C(C)C)OC(=O)CCCN(C)C)C(C)C.
What is the InChIKey of bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The InChIKey is QERRETOYKJWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87NO6/c1-36(2)27-29-40(38(5)6)31-34-50-43(47)24-19-15-11-13-17-22-42(52-45(49)26-21-33-46(9)10)23-18-14-12-16-20-25-44(48)51-35-32-41(39(7)8)30-28-37(3)4/h36-42H,11-35H2,1-10H3.
What are the key properties of bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate has a molecular weight of 738.19 g/mol, XLogP of 11.98, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is sourced from PubChem (CID 71610324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).