ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate

C36H71N3O2 — CID 178033511

IUPACethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
SMILESCC.CCCCCCCN(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCn1ccnc1
InChIInChI=1S/C34H65N3O2.C2H6/c1-4-7-10-13-18-26-36(28-20-29-37-30-25-35-32-37)27-19-14-11-12-17-23-34(38)39-31-24-33(21-15-8-5-2)22-16-9-6-3;1-2/h25,30,32-33H,4-24,26-29,31H2,1-3H3;1-2H3
InChIKeyGOLFNKKKOALRMM-UHFFFAOYSA-N
MW577.98 g/mol
LogP10.62
Rot. Bonds29

About ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate

ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate (PubChem CID 178033511) has the molecular formula C36H71N3O2 and a molecular weight of 577.98 g/mol. Its IUPAC name is ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate.

Molecular Properties

Compound Nameethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
PubChem CID178033511
Molecular FormulaC36H71N3O2
Molecular Weight577.98 g/mol
Exact Mass577.55
IUPAC Nameethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
SMILESCC.CCCCCCCN(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCn1ccnc1
InChIInChI=1S/C34H65N3O2.C2H6/c1-4-7-10-13-18-26-36(28-20-29-37-30-25-35-32-37)27-19-14-11-12-17-23-34(38)39-31-24-33(21-15-8-5-2)22-16-9-6-3;1-2/h25,30,32-33H,4-24,26-29,31H2,1-3H3;1-2H3
InChIKeyGOLFNKKKOALRMM-UHFFFAOYSA-N
XLogP10.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.98
LogP ≤ 510.62
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

3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate
CID 174194077
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
CID 176660853
3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate
CID 178033152
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
CID 171658814
propyl 8-imidazol-1-yloctanoate
CID 54366798
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
CID 176870457
N,N-didecyl-10-[[10-(didecylamino)-10-oxodecyl]-(3-imidazol-1-ylpropyl)amino]decanamide
CID 168943789

Frequently Asked Questions

What is the IUPAC name of ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate?
The IUPAC name of ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate (CID 178033511) is ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate.
What is the SMILES notation for ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate?
The canonical SMILES for ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate is CC.CCCCCCCN(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCn1ccnc1.
What is the InChIKey of ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate?
The InChIKey is GOLFNKKKOALRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N3O2.C2H6/c1-4-7-10-13-18-26-36(28-20-29-37-30-25-35-32-37)27-19-14-11-12-17-23-34(38)39-31-24-33(21-15-8-5-2)22-16-9-6-3;1-2/h25,30,32-33H,4-24,26-29,31H2,1-3H3;1-2H3.
What are the key properties of ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate?
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate has a molecular weight of 577.98 g/mol, XLogP of 10.62, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate is sourced from PubChem (CID 178033511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).