6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

C44H54BClNO6+ — CID 153366656

IUPAC6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/c2cc[n+](CCCCCC(=O)O)cc2)c(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1Cl
InChIInChI=1S/C44H53BClNO6/c1-43(2)44(3,4)53-45(52-43)36-15-11-30(12-16-36)28-51-41-33(13-10-29-18-21-47(22-19-29)20-8-6-7-9-38(48)49)14-17-37(40(41)46)42(50-5)39-34-24-31-23-32(26-34)27-35(39)25-31/h10-19,21-22,31-32,34-35H,6-9,20,23-28H2,1-5H3/p+1/b13-10+,42-39-
InChIKeyRPJBRCVRIKUMFM-CNGUOYHMSA-O
MW739.18 g/mol
LogP9.13
Rot. Bonds14

About 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 153366656) has the molecular formula C44H54BClNO6+ and a molecular weight of 739.18 g/mol. Its IUPAC name is 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID153366656
Molecular FormulaC44H54BClNO6+
Molecular Weight739.18 g/mol
Exact Mass738.37
IUPAC Name6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/c2cc[n+](CCCCCC(=O)O)cc2)c(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1Cl
InChIInChI=1S/C44H53BClNO6/c1-43(2)44(3,4)53-45(52-43)36-15-11-30(12-16-36)28-51-41-33(13-10-29-18-21-47(22-19-29)20-8-6-7-9-38(48)49)14-17-37(40(41)46)42(50-5)39-34-24-31-23-32(26-34)27-35(39)25-31/h10-19,21-22,31-32,34-35H,6-9,20,23-28H2,1-5H3/p+1/b13-10+,42-39-
InChIKeyRPJBRCVRIKUMFM-CNGUOYHMSA-O
XLogP9.13
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.18
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 153366656) is 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is COC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/c2cc[n+](CCCCCC(=O)O)cc2)c(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1Cl.
What is the InChIKey of 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is RPJBRCVRIKUMFM-CNGUOYHMSA-O. The full InChI is InChI=1S/C44H53BClNO6/c1-43(2)44(3,4)53-45(52-43)36-15-11-30(12-16-36)28-51-41-33(13-10-29-18-21-47(22-19-29)20-8-6-7-9-38(48)49)14-17-37(40(41)46)42(50-5)39-34-24-31-23-32(26-34)27-35(39)25-31/h10-19,21-22,31-32,34-35H,6-9,20,23-28H2,1-5H3/p+1/b13-10+,42-39-.
What are the key properties of 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 739.18 g/mol, XLogP of 9.13, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 153366656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).