[6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate

C42H50N3O6- — CID 162791799

IUPAC[6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4ccc(C(N)N)cc4CCC3C([O-])=C3C=CN=C3)c2)c1
InChIInChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,46,48-50H,2-5,7,9,12,14,16,20,22,43-44H2,1H3/p-1
InChIKeyUHHYVYRUPTYDHL-UHFFFAOYSA-M
MW692.88 g/mol
LogP5.93
Rot. Bonds17

About [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate

[6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate (PubChem CID 162791799) has the molecular formula C42H50N3O6- and a molecular weight of 692.88 g/mol. Its IUPAC name is [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate.

Molecular Properties

Compound Name[6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate
PubChem CID162791799
Molecular FormulaC42H50N3O6-
Molecular Weight692.88 g/mol
Exact Mass692.37
IUPAC Name[6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4ccc(C(N)N)cc4CCC3C([O-])=C3C=CN=C3)c2)c1
InChIInChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,46,48-50H,2-5,7,9,12,14,16,20,22,43-44H2,1H3/p-1
InChIKeyUHHYVYRUPTYDHL-UHFFFAOYSA-M
XLogP5.93
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate?
The IUPAC name of [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate (CID 162791799) is [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate.
What is the SMILES notation for [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate?
The canonical SMILES for [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate is CC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4ccc(C(N)N)cc4CCC3C([O-])=C3C=CN=C3)c2)c1.
What is the InChIKey of [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate?
The InChIKey is UHHYVYRUPTYDHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H51N3O6/c1-27(46)7-5-3-2-4-6-8-33(47)14-9-28-11-18-38(49)39(24-28)51-22-20-29-10-17-37(48)36(23-29)40-34-15-13-31(42(43)44)25-30(34)12-16-35(40)41(50)32-19-21-45-26-32/h6,8,10-11,13,15,17-19,21,23-27,35,40,42,46,48-50H,2-5,7,9,12,14,16,20,22,43-44H2,1H3/p-1.
What are the key properties of [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate?
[6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate has a molecular weight of 692.88 g/mol, XLogP of 5.93, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diaminomethyl)-1-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-pyrrol-3-ylidenemethanolate is sourced from PubChem (CID 162791799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).