1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine

C28H26N7O3+ — CID 138398301

IUPAC1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine
SMILES[H]/N=C(\N)N=C1C=CC(=NC(O)=c2ccc(=C(O)N=C3C=CC(=C(O)Nc4ccc[n+](C)c4)C=C3)cc2)C=C1
InChIInChI=1S/C28H25N7O3/c1-35-16-2-3-24(17-35)33-27(38)20-8-10-21(11-9-20)31-25(36)18-4-6-19(7-5-18)26(37)32-22-12-14-23(15-13-22)34-28(29)30/h2-17H,1H3,(H6-,29,30,31,32,33,34,36,37,38)/p+1
InChIKeyWLYGFDRUSMNNGO-UHFFFAOYSA-O
MW508.56 g/mol
LogP2.11
Rot. Bonds4

About 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine

1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine (PubChem CID 138398301) has the molecular formula C28H26N7O3+ and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine.

Molecular Properties

Compound Name1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine
PubChem CID138398301
Molecular FormulaC28H26N7O3+
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Name1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine
SMILES[H]/N=C(\N)N=C1C=CC(=NC(O)=c2ccc(=C(O)N=C3C=CC(=C(O)Nc4ccc[n+](C)c4)C=C3)cc2)C=C1
InChIInChI=1S/C28H25N7O3/c1-35-16-2-3-24(17-35)33-27(38)20-8-10-21(11-9-20)31-25(36)18-4-6-19(7-5-18)26(37)32-22-12-14-23(15-13-22)34-28(29)30/h2-17H,1H3,(H6-,29,30,31,32,33,34,36,37,38)/p+1
InChIKeyWLYGFDRUSMNNGO-UHFFFAOYSA-O
XLogP2.11
TPSA163.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine?
The IUPAC name of 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine (CID 138398301) is 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine.
What is the SMILES notation for 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine?
The canonical SMILES for 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine is [H]/N=C(\N)N=C1C=CC(=NC(O)=c2ccc(=C(O)N=C3C=CC(=C(O)Nc4ccc[n+](C)c4)C=C3)cc2)C=C1.
What is the InChIKey of 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine?
The InChIKey is WLYGFDRUSMNNGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N7O3/c1-35-16-2-3-24(17-35)33-27(38)20-8-10-21(11-9-20)31-25(36)18-4-6-19(7-5-18)26(37)32-22-12-14-23(15-13-22)34-28(29)30/h2-17H,1H3,(H6-,29,30,31,32,33,34,36,37,38)/p+1.
What are the key properties of 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine?
1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine has a molecular weight of 508.56 g/mol, XLogP of 2.11, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine is sourced from PubChem (CID 138398301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).