heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate

C50H101N3O6 — CID 170028147

IUPACheptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CC(O)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CN(C)CCCN(C)C
InChIInChI=1S/C50H101N3O6/c1-7-10-13-16-19-20-21-24-32-42-58-49(56)37-28-25-31-41-53(45-47(55)43-52(6)40-33-39-51(4)5)44-46(54)34-29-30-38-50(57)59-48(35-26-22-17-14-11-8-2)36-27-23-18-15-12-9-3/h46-48,54-55H,7-45H2,1-6H3
InChIKeyFGOOIMVOIKYRSE-UHFFFAOYSA-N
MW840.37 g/mol
LogP11.50
Rot. Bonds46

About heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate

heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate (PubChem CID 170028147) has the molecular formula C50H101N3O6 and a molecular weight of 840.37 g/mol. Its IUPAC name is heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
PubChem CID170028147
Molecular FormulaC50H101N3O6
Molecular Weight840.37 g/mol
Exact Mass839.77
IUPAC Nameheptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CC(O)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CN(C)CCCN(C)C
InChIInChI=1S/C50H101N3O6/c1-7-10-13-16-19-20-21-24-32-42-58-49(56)37-28-25-31-41-53(45-47(55)43-52(6)40-33-39-51(4)5)44-46(54)34-29-30-38-50(57)59-48(35-26-22-17-14-11-8-2)36-27-23-18-15-12-9-3/h46-48,54-55H,7-45H2,1-6H3
InChIKeyFGOOIMVOIKYRSE-UHFFFAOYSA-N
XLogP11.50
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.37
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
CID 176869639
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
CID 142378810
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate
CID 167418884
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847281

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate?
The IUPAC name of heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate (CID 170028147) is heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate.
What is the SMILES notation for heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate?
The canonical SMILES for heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate is CCCCCCCCCCCOC(=O)CCCCCN(CC(O)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CN(C)CCCN(C)C.
What is the InChIKey of heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate?
The InChIKey is FGOOIMVOIKYRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101N3O6/c1-7-10-13-16-19-20-21-24-32-42-58-49(56)37-28-25-31-41-53(45-47(55)43-52(6)40-33-39-51(4)5)44-46(54)34-29-30-38-50(57)59-48(35-26-22-17-14-11-8-2)36-27-23-18-15-12-9-3/h46-48,54-55H,7-45H2,1-6H3.
What are the key properties of heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate?
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate has a molecular weight of 840.37 g/mol, XLogP of 11.50, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate is sourced from PubChem (CID 170028147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).