2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid

C50H70N3O6+ — CID 173134541

IUPAC2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)[N+]1(CCOc2cc3nccc(Oc4ccc(Nc5ccc(C(C)(C)C)cc5)cc4)c3cc2OC)CCOCC1
InChIInChI=1S/C50H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(49(54)55)53(31-34-57-35-32-53)33-36-58-48-38-44-43(37-47(48)56-5)46(29-30-51-44)59-42-27-25-41(26-28-42)52-40-23-21-39(22-24-40)50(2,3)4/h13-14,21-30,37-38,45,52H,6-12,15-20,31-36H2,1-5H3/p+1
InChIKeyWPQKKFWCYZMLOM-UHFFFAOYSA-O
MW809.12 g/mol
LogP12.40
Rot. Bonds25

About 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid

2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid (PubChem CID 173134541) has the molecular formula C50H70N3O6+ and a molecular weight of 809.12 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid
PubChem CID173134541
Molecular FormulaC50H70N3O6+
Molecular Weight809.12 g/mol
Exact Mass808.53
IUPAC Name2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)[N+]1(CCOc2cc3nccc(Oc4ccc(Nc5ccc(C(C)(C)C)cc5)cc4)c3cc2OC)CCOCC1
InChIInChI=1S/C50H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(49(54)55)53(31-34-57-35-32-53)33-36-58-48-38-44-43(37-47(48)56-5)46(29-30-51-44)59-42-27-25-41(26-28-42)52-40-23-21-39(22-24-40)50(2,3)4/h13-14,21-30,37-38,45,52H,6-12,15-20,31-36H2,1-5H3/p+1
InChIKeyWPQKKFWCYZMLOM-UHFFFAOYSA-O
XLogP12.40
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.12
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
The IUPAC name of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid (CID 173134541) is 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid.
What is the SMILES notation for 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
The canonical SMILES for 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(C(=O)O)[N+]1(CCOc2cc3nccc(Oc4ccc(Nc5ccc(C(C)(C)C)cc5)cc4)c3cc2OC)CCOCC1.
What is the InChIKey of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
The InChIKey is WPQKKFWCYZMLOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(49(54)55)53(31-34-57-35-32-53)33-36-58-48-38-44-43(37-47(48)56-5)46(29-30-51-44)59-42-27-25-41(26-28-42)52-40-23-21-39(22-24-40)50(2,3)4/h13-14,21-30,37-38,45,52H,6-12,15-20,31-36H2,1-5H3/p+1.
What are the key properties of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid has a molecular weight of 809.12 g/mol, XLogP of 12.40, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid is sourced from PubChem (CID 173134541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).