heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate

C48H78N2O6 — CID 177352969

IUPACheptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCN(C)C)C(=O)CCCCOC(=O)C(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C48H78N2O6/c1-6-8-10-12-14-18-29-44(30-19-15-13-11-9-7-2)56-47(52)32-22-17-24-38-50(39-26-37-49(4)5)46(51)31-23-25-40-54-48(53)41(3)42-33-35-45(36-34-42)55-43-27-20-16-21-28-43/h16,20-21,27-28,33-36,41,44H,6-15,17-19,22-26,29-32,37-40H2,1-5H3
InChIKeyBZJYQPXPPXTWDD-UHFFFAOYSA-N
MW779.16 g/mol
LogP12.05
Rot. Bonds34

About heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate

heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate (PubChem CID 177352969) has the molecular formula C48H78N2O6 and a molecular weight of 779.16 g/mol. Its IUPAC name is heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate
PubChem CID177352969
Molecular FormulaC48H78N2O6
Molecular Weight779.16 g/mol
Exact Mass778.59
IUPAC Nameheptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCN(C)C)C(=O)CCCCOC(=O)C(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C48H78N2O6/c1-6-8-10-12-14-18-29-44(30-19-15-13-11-9-7-2)56-47(52)32-22-17-24-38-50(39-26-37-49(4)5)46(51)31-23-25-40-54-48(53)41(3)42-33-35-45(36-34-42)55-43-27-20-16-21-28-43/h16,20-21,27-28,33-36,41,44H,6-15,17-19,22-26,29-32,37-40H2,1-5H3
InChIKeyBZJYQPXPPXTWDD-UHFFFAOYSA-N
XLogP12.05
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.16
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate
CID 177352905
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
CID 176786145
heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
CID 177352859
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475436
1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate
CID 171658989
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(7-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847272

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate (CID 177352969) is heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCN(C)C)C(=O)CCCCOC(=O)C(C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate?
The InChIKey is BZJYQPXPPXTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N2O6/c1-6-8-10-12-14-18-29-44(30-19-15-13-11-9-7-2)56-47(52)32-22-17-24-38-50(39-26-37-49(4)5)46(51)31-23-25-40-54-48(53)41(3)42-33-35-45(36-34-42)55-43-27-20-16-21-28-43/h16,20-21,27-28,33-36,41,44H,6-15,17-19,22-26,29-32,37-40H2,1-5H3.
What are the key properties of heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate?
heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate has a molecular weight of 779.16 g/mol, XLogP of 12.05, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate is sourced from PubChem (CID 177352969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).