8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate

C38H73N3O2 — CID 170085593

IUPAC8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCN(CCCCCCC)CCCn1ccnc1C
InChIInChI=1S/C38H73N3O2/c1-5-8-11-14-17-22-28-37(27-21-13-10-7-3)38(42)43-35-25-20-16-15-19-24-31-40(30-23-18-12-9-6-2)32-26-33-41-34-29-39-36(41)4/h29,34,37H,5-28,30-33,35H2,1-4H3
InChIKeyQJJRWOFWGKNQDK-UHFFFAOYSA-N
MW604.02 g/mol
LogP11.08
Rot. Bonds32

About 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate

8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate (PubChem CID 170085593) has the molecular formula C38H73N3O2 and a molecular weight of 604.02 g/mol. Its IUPAC name is 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate.

Molecular Properties

Compound Name8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
PubChem CID170085593
Molecular FormulaC38H73N3O2
Molecular Weight604.02 g/mol
Exact Mass603.57
IUPAC Name8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCN(CCCCCCC)CCCn1ccnc1C
InChIInChI=1S/C38H73N3O2/c1-5-8-11-14-17-22-28-37(27-21-13-10-7-3)38(42)43-35-25-20-16-15-19-24-31-40(30-23-18-12-9-6-2)32-26-33-41-34-29-39-36(41)4/h29,34,37H,5-28,30-33,35H2,1-4H3
InChIKeyQJJRWOFWGKNQDK-UHFFFAOYSA-N
XLogP11.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.02
LogP ≤ 511.08
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
7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
CID 176869625
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 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate?
The IUPAC name of 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate (CID 170085593) is 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate.
What is the SMILES notation for 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate?
The canonical SMILES for 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCN(CCCCCCC)CCCn1ccnc1C.
What is the InChIKey of 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate?
The InChIKey is QJJRWOFWGKNQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73N3O2/c1-5-8-11-14-17-22-28-37(27-21-13-10-7-3)38(42)43-35-25-20-16-15-19-24-31-40(30-23-18-12-9-6-2)32-26-33-41-34-29-39-36(41)4/h29,34,37H,5-28,30-33,35H2,1-4H3.
What are the key properties of 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate?
8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate has a molecular weight of 604.02 g/mol, XLogP of 11.08, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate is sourced from PubChem (CID 170085593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).