3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate

C46H85N3O4 — CID 174194077

IUPAC3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate
SMILESCCCCCCC(CCCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(O)OCC12CCC(CC1)CC2)CCCn1ccnc1
InChIInChI=1S/C46H85N3O4/c1-3-5-7-15-22-42(23-16-8-6-4-2)29-39-52-44(50)24-17-11-9-13-19-34-48(36-21-37-49-38-33-47-41-49)35-20-14-10-12-18-25-45(51)53-40-46-30-26-43(27-31-46)28-32-46/h33,38,41-43,45,51H,3-32,34-37,39-40H2,1-2H3
InChIKeyBISBBFZKRBMAAZ-UHFFFAOYSA-N
MW744.20 g/mol
LogP12.05
Rot. Bonds36

About 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate

3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate (PubChem CID 174194077) has the molecular formula C46H85N3O4 and a molecular weight of 744.20 g/mol. Its IUPAC name is 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate.

Molecular Properties

Compound Name3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate
PubChem CID174194077
Molecular FormulaC46H85N3O4
Molecular Weight744.20 g/mol
Exact Mass743.65
IUPAC Name3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate
SMILESCCCCCCC(CCCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(O)OCC12CCC(CC1)CC2)CCCn1ccnc1
InChIInChI=1S/C46H85N3O4/c1-3-5-7-15-22-42(23-16-8-6-4-2)29-39-52-44(50)24-17-11-9-13-19-34-48(36-21-37-49-38-33-47-41-49)35-20-14-10-12-18-25-45(51)53-40-46-30-26-43(27-31-46)28-32-46/h33,38,41-43,45,51H,3-32,34-37,39-40H2,1-2H3
InChIKeyBISBBFZKRBMAAZ-UHFFFAOYSA-N
XLogP12.05
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.20
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate
CID 170739594
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
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
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-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate
CID 168962283
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
CID 176870457
2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
CID 171658814

Frequently Asked Questions

What is the IUPAC name of 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate?
The IUPAC name of 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate (CID 174194077) is 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate.
What is the SMILES notation for 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate?
The canonical SMILES for 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate is CCCCCCC(CCCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(O)OCC12CCC(CC1)CC2)CCCn1ccnc1.
What is the InChIKey of 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate?
The InChIKey is BISBBFZKRBMAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85N3O4/c1-3-5-7-15-22-42(23-16-8-6-4-2)29-39-52-44(50)24-17-11-9-13-19-34-48(36-21-37-49-38-33-47-41-49)35-20-14-10-12-18-25-45(51)53-40-46-30-26-43(27-31-46)28-32-46/h33,38,41-43,45,51H,3-32,34-37,39-40H2,1-2H3.
What are the key properties of 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate?
3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate has a molecular weight of 744.20 g/mol, XLogP of 12.05, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate is sourced from PubChem (CID 174194077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).