4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione

C47H41N2O5+ — CID 178184317

IUPAC4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione
SMILESO=C1C(=O)C(=c2ccc(=C3C=CC(=[N+]4CCCCC4)c4ccccc43)cc2O)C(O)=C1c1ccc(-c2ccc(N3CCCCC3)c3ccccc23)cc1O
InChIInChI=1S/C47H40N2O5/c50-41-27-29(31-19-21-39(48-23-7-1-8-24-48)35-13-5-3-11-33(31)35)15-17-37(41)43-45(52)44(47(54)46(43)53)38-18-16-30(28-42(38)51)32-20-22-40(49-25-9-2-10-26-49)36-14-6-4-12-34(32)36/h3-6,11-22,27-28H,1-2,7-10,23-26H2,(H2,50,51,52,53,54)/p+1
InChIKeyATXMARBTPMSPST-UHFFFAOYSA-O
MW713.85 g/mol
LogP6.93
Rot. Bonds3

About 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione

4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione (PubChem CID 178184317) has the molecular formula C47H41N2O5+ and a molecular weight of 713.85 g/mol. Its IUPAC name is 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione
PubChem CID178184317
Molecular FormulaC47H41N2O5+
Molecular Weight713.85 g/mol
Exact Mass713.30
IUPAC Name4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione
SMILESO=C1C(=O)C(=c2ccc(=C3C=CC(=[N+]4CCCCC4)c4ccccc43)cc2O)C(O)=C1c1ccc(-c2ccc(N3CCCCC3)c3ccccc23)cc1O
InChIInChI=1S/C47H40N2O5/c50-41-27-29(31-19-21-39(48-23-7-1-8-24-48)35-13-5-3-11-33(31)35)15-17-37(41)43-45(52)44(47(54)46(43)53)38-18-16-30(28-42(38)51)32-20-22-40(49-25-9-2-10-26-49)36-14-6-4-12-34(32)36/h3-6,11-22,27-28H,1-2,7-10,23-26H2,(H2,50,51,52,53,54)/p+1
InChIKeyATXMARBTPMSPST-UHFFFAOYSA-O
XLogP6.93
TPSA101.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione?
The IUPAC name of 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione (CID 178184317) is 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione.
What is the SMILES notation for 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione?
The canonical SMILES for 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione is O=C1C(=O)C(=c2ccc(=C3C=CC(=[N+]4CCCCC4)c4ccccc43)cc2O)C(O)=C1c1ccc(-c2ccc(N3CCCCC3)c3ccccc23)cc1O.
What is the InChIKey of 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione?
The InChIKey is ATXMARBTPMSPST-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H40N2O5/c50-41-27-29(31-19-21-39(48-23-7-1-8-24-48)35-13-5-3-11-33(31)35)15-17-37(41)43-45(52)44(47(54)46(43)53)38-18-16-30(28-42(38)51)32-20-22-40(49-25-9-2-10-26-49)36-14-6-4-12-34(32)36/h3-6,11-22,27-28H,1-2,7-10,23-26H2,(H2,50,51,52,53,54)/p+1.
What are the key properties of 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione?
4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione has a molecular weight of 713.85 g/mol, XLogP of 6.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[2-hydroxy-4-(4-piperidin-1-ium-1-ylidenenaphthalen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-[2-hydroxy-4-(4-piperidin-1-ylnaphthalen-1-yl)phenyl]cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 178184317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).