3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

C49H97N3O5 — CID 171808097

IUPAC3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCN(C)/C=N/C)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C49H97N3O5/c1-7-11-15-17-23-31-45(29-21-13-9-3)36-41-56-48(54)34-25-19-20-28-38-52(40-39-51(6)44-50-5)43-47(53)33-26-27-35-49(55)57-42-37-46(30-22-14-10-4)32-24-18-16-12-8-2/h44-47,53H,7-43H2,1-6H3/b50-44+
InChIKeyORJIVHPZZXTTHN-PBFCBGGQSA-N
MW808.33 g/mol
LogP12.73
Rot. Bonds44

About 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (PubChem CID 171808097) has the molecular formula C49H97N3O5 and a molecular weight of 808.33 g/mol. Its IUPAC name is 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.

Molecular Properties

Compound Name3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
PubChem CID171808097
Molecular FormulaC49H97N3O5
Molecular Weight808.33 g/mol
Exact Mass807.74
IUPAC Name3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCN(C)/C=N/C)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C49H97N3O5/c1-7-11-15-17-23-31-45(29-21-13-9-3)36-41-56-48(54)34-25-19-20-28-38-52(40-39-51(6)44-50-5)43-47(53)33-26-27-35-49(55)57-42-37-46(30-22-14-10-4)32-24-18-16-12-8-2/h44-47,53H,7-43H2,1-6H3/b50-44+
InChIKeyORJIVHPZZXTTHN-PBFCBGGQSA-N
XLogP12.73
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.33
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156

Frequently Asked Questions

What is the IUPAC name of 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The IUPAC name of 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (CID 171808097) is 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.
What is the SMILES notation for 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The canonical SMILES for 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is CCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCN(C)/C=N/C)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.
What is the InChIKey of 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The InChIKey is ORJIVHPZZXTTHN-PBFCBGGQSA-N. The full InChI is InChI=1S/C49H97N3O5/c1-7-11-15-17-23-31-45(29-21-13-9-3)36-41-56-48(54)34-25-19-20-28-38-52(40-39-51(6)44-50-5)43-47(53)33-26-27-35-49(55)57-42-37-46(30-22-14-10-4)32-24-18-16-12-8-2/h44-47,53H,7-43H2,1-6H3/b50-44+.
What are the key properties of 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate has a molecular weight of 808.33 g/mol, XLogP of 12.73, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is sourced from PubChem (CID 171808097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).