N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide

C26H28N7O2+ — CID 133065621

IUPACN-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide
SMILESCC(=O)C1(NN=C(N)N)C=CC(NC(=O)c2ccc(Nc3cc[n+](C)c4ccccc34)cc2)C=C1
InChIInChI=1S/C26H27N7O2/c1-17(34)26(32-31-25(27)28)14-11-20(12-15-26)30-24(35)18-7-9-19(10-8-18)29-22-13-16-33(2)23-6-4-3-5-21(22)23/h3-16,20,32H,1-2H3,(H5,27,28,30,31,35)/p+1
InChIKeyFQXDVPGZQKLWIU-UHFFFAOYSA-O
MW470.56 g/mol
LogP1.74
Rot. Bonds7

About N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide

N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide (PubChem CID 133065621) has the molecular formula C26H28N7O2+ and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide
PubChem CID133065621
Molecular FormulaC26H28N7O2+
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC NameN-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide
SMILESCC(=O)C1(NN=C(N)N)C=CC(NC(=O)c2ccc(Nc3cc[n+](C)c4ccccc34)cc2)C=C1
InChIInChI=1S/C26H27N7O2/c1-17(34)26(32-31-25(27)28)14-11-20(12-15-26)30-24(35)18-7-9-19(10-8-18)29-22-13-16-33(2)23-6-4-3-5-21(22)23/h3-16,20,32H,1-2H3,(H5,27,28,30,31,35)/p+1
InChIKeyFQXDVPGZQKLWIU-UHFFFAOYSA-O
XLogP1.74
TPSA138.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide?
The IUPAC name of N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide (CID 133065621) is N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide.
What is the SMILES notation for N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide?
The canonical SMILES for N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide is CC(=O)C1(NN=C(N)N)C=CC(NC(=O)c2ccc(Nc3cc[n+](C)c4ccccc34)cc2)C=C1.
What is the InChIKey of N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide?
The InChIKey is FQXDVPGZQKLWIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N7O2/c1-17(34)26(32-31-25(27)28)14-11-20(12-15-26)30-24(35)18-7-9-19(10-8-18)29-22-13-16-33(2)23-6-4-3-5-21(22)23/h3-16,20,32H,1-2H3,(H5,27,28,30,31,35)/p+1.
What are the key properties of N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide?
N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide has a molecular weight of 470.56 g/mol, XLogP of 1.74, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide is sourced from PubChem (CID 133065621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).