7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate

C40H77N3O2 — CID 176869625

IUPAC7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCCCCCCC)CCCn1ccnc1C
InChIInChI=1S/C40H77N3O2/c1-5-8-11-14-18-23-29-39(30-24-19-15-12-9-6-2)40(44)45-37-27-22-17-21-26-33-42(32-25-20-16-13-10-7-3)34-28-35-43-36-31-41-38(43)4/h31,36,39H,5-30,32-35,37H2,1-4H3
InChIKeyRLRYKIJSNUAVTD-UHFFFAOYSA-N
MW632.08 g/mol
LogP11.86
Rot. Bonds34

About 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate

7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate (PubChem CID 176869625) has the molecular formula C40H77N3O2 and a molecular weight of 632.08 g/mol. Its IUPAC name is 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate.

Molecular Properties

Compound Name7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
PubChem CID176869625
Molecular FormulaC40H77N3O2
Molecular Weight632.08 g/mol
Exact Mass631.60
IUPAC Name7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCCCCCCC)CCCn1ccnc1C
InChIInChI=1S/C40H77N3O2/c1-5-8-11-14-18-23-29-39(30-24-19-15-12-9-6-2)40(44)45-37-27-22-17-21-26-33-42(32-25-20-16-13-10-7-3)34-28-35-43-36-31-41-38(43)4/h31,36,39H,5-30,32-35,37H2,1-4H3
InChIKeyRLRYKIJSNUAVTD-UHFFFAOYSA-N
XLogP11.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.08
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
CID 170076409
8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
CID 170085593
2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate
CID 175937878
7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
CID 170077527
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate
CID 171038202
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate?
The IUPAC name of 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate (CID 176869625) is 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate.
What is the SMILES notation for 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate?
The canonical SMILES for 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCCCCCCC)CCCn1ccnc1C.
What is the InChIKey of 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate?
The InChIKey is RLRYKIJSNUAVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77N3O2/c1-5-8-11-14-18-23-29-39(30-24-19-15-12-9-6-2)40(44)45-37-27-22-17-21-26-33-42(32-25-20-16-13-10-7-3)34-28-35-43-36-31-41-38(43)4/h31,36,39H,5-30,32-35,37H2,1-4H3.
What are the key properties of 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate?
7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate has a molecular weight of 632.08 g/mol, XLogP of 11.86, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate is sourced from PubChem (CID 176869625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).