[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate

C45H89NO6 — CID 176602716

IUPAC[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate
SMILESCCCCCCCCCCCOC(=O)OCCCCCN(CCO)CCCCCC(C)(C)COC(=O)CC(CCCCCCC)CCCCCCC
InChIInChI=1S/C45H89NO6/c1-6-9-12-15-16-17-18-21-29-38-50-44(49)51-39-30-23-28-35-46(36-37-47)34-27-22-26-33-45(4,5)41-52-43(48)40-42(31-24-19-13-10-7-2)32-25-20-14-11-8-3/h42,47H,6-41H2,1-5H3
InChIKeyDJKAZHNXDLURLH-UHFFFAOYSA-N
MW740.21 g/mol
LogP12.99
Rot. Bonds40

About [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate

[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate (PubChem CID 176602716) has the molecular formula C45H89NO6 and a molecular weight of 740.21 g/mol. Its IUPAC name is [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate.

Molecular Properties

Compound Name[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate
PubChem CID176602716
Molecular FormulaC45H89NO6
Molecular Weight740.21 g/mol
Exact Mass739.67
IUPAC Name[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate
SMILESCCCCCCCCCCCOC(=O)OCCCCCN(CCO)CCCCCC(C)(C)COC(=O)CC(CCCCCCC)CCCCCCC
InChIInChI=1S/C45H89NO6/c1-6-9-12-15-16-17-18-21-29-38-50-44(49)51-39-30-23-28-35-46(36-37-47)34-27-22-26-33-45(4,5)41-52-43(48)40-42(31-24-19-13-10-7-2)32-25-20-14-11-8-3/h42,47H,6-41H2,1-5H3
InChIKeyDJKAZHNXDLURLH-UHFFFAOYSA-N
XLogP12.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.21
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
CID 176602453
[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602867
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate
CID 176602826
nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
CID 176602861
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902

Frequently Asked Questions

What is the IUPAC name of [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate?
The IUPAC name of [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate (CID 176602716) is [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate.
What is the SMILES notation for [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate?
The canonical SMILES for [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate is CCCCCCCCCCCOC(=O)OCCCCCN(CCO)CCCCCC(C)(C)COC(=O)CC(CCCCCCC)CCCCCCC.
What is the InChIKey of [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate?
The InChIKey is DJKAZHNXDLURLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO6/c1-6-9-12-15-16-17-18-21-29-38-50-44(49)51-39-30-23-28-35-46(36-37-47)34-27-22-26-33-45(4,5)41-52-43(48)40-42(31-24-19-13-10-7-2)32-25-20-14-11-8-3/h42,47H,6-41H2,1-5H3.
What are the key properties of [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate?
[7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate has a molecular weight of 740.21 g/mol, XLogP of 12.99, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-hydroxyethyl(5-undecoxycarbonyloxypentyl)amino]-2,2-dimethylheptyl] 3-heptyldecanoate is sourced from PubChem (CID 176602716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).