(2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole

C56H52N6O2+2 — CID 59998628

IUPAC(2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
SMILESCN1/C(=C\c2cc(-c3ccc(CN4CCN(Cc5ccc(-c6cc(/C=C7/Oc8ccccc8N7C)c7ccccc7[n+]6C)cc5)CC4)cc3)[n+](C)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C56H52N6O2/c1-57-47-15-7-5-13-45(47)43(35-55-59(3)49-17-9-11-19-53(49)63-55)33-51(57)41-25-21-39(22-26-41)37-61-29-31-62(32-30-61)38-40-23-27-42(28-24-40)52-34-44(46-14-6-8-16-48(46)58(52)2)36-56-60(4)50-18-10-12-20-54(50)64-56/h5-28,33-36H,29-32,37-38H2,1-4H3/q+2
InChIKeyOUDLETDPCFVUGD-UHFFFAOYSA-N
MW841.07 g/mol
LogP9.95
Rot. Bonds8

About (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole

(2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole (PubChem CID 59998628) has the molecular formula C56H52N6O2+2 and a molecular weight of 841.07 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
PubChem CID59998628
Molecular FormulaC56H52N6O2+2
Molecular Weight841.07 g/mol
Exact Mass840.41
IUPAC Name(2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
SMILESCN1/C(=C\c2cc(-c3ccc(CN4CCN(Cc5ccc(-c6cc(/C=C7/Oc8ccccc8N7C)c7ccccc7[n+]6C)cc5)CC4)cc3)[n+](C)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C56H52N6O2/c1-57-47-15-7-5-13-45(47)43(35-55-59(3)49-17-9-11-19-53(49)63-55)33-51(57)41-25-21-39(22-26-41)37-61-29-31-62(32-30-61)38-40-23-27-42(28-24-40)52-34-44(46-14-6-8-16-48(46)58(52)2)36-56-60(4)50-18-10-12-20-54(50)64-56/h5-28,33-36H,29-32,37-38H2,1-4H3/q+2
InChIKeyOUDLETDPCFVUGD-UHFFFAOYSA-N
XLogP9.95
TPSA39.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The IUPAC name of (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole (CID 59998628) is (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole.
What is the SMILES notation for (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The canonical SMILES for (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole is CN1/C(=C\c2cc(-c3ccc(CN4CCN(Cc5ccc(-c6cc(/C=C7/Oc8ccccc8N7C)c7ccccc7[n+]6C)cc5)CC4)cc3)[n+](C)c3ccccc23)Oc2ccccc21.
What is the InChIKey of (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The InChIKey is OUDLETDPCFVUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N6O2/c1-57-47-15-7-5-13-45(47)43(35-55-59(3)49-17-9-11-19-53(49)63-55)33-51(57)41-25-21-39(22-26-41)37-61-29-31-62(32-30-61)38-40-23-27-42(28-24-40)52-34-44(46-14-6-8-16-48(46)58(52)2)36-56-60(4)50-18-10-12-20-54(50)64-56/h5-28,33-36H,29-32,37-38H2,1-4H3/q+2.
What are the key properties of (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
(2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole has a molecular weight of 841.07 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[[1-methyl-2-[4-[[4-[[4-[1-methyl-4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-2-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole is sourced from PubChem (CID 59998628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).