2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one

C28H41N7O+2 — CID 89220163

IUPAC2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one
SMILESC=C(/C=C(\C=C/N)N1CC[N+](C)(C)CC1)c1cc(=O)cc(-c2cc(N3CC[N+](C)(C)CC3)ccn2)[nH]1
InChIInChI=1S/C28H40N7O/c1-22(18-23(6-8-29)32-10-14-34(2,3)15-11-32)26-20-25(36)21-28(31-26)27-19-24(7-9-30-27)33-12-16-35(4,5)17-13-33/h6-9,18-21H,1,10-17,29H2,2-5H3/q+1/p+1/b8-6-,23-18+
InChIKeyHTUPDOFZELIESS-GWEJNXOXSA-O
MW491.68 g/mol
LogP2.09
Rot. Bonds6

About 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one

2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one (PubChem CID 89220163) has the molecular formula C28H41N7O+2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one
PubChem CID89220163
Molecular FormulaC28H41N7O+2
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one
SMILESC=C(/C=C(\C=C/N)N1CC[N+](C)(C)CC1)c1cc(=O)cc(-c2cc(N3CC[N+](C)(C)CC3)ccn2)[nH]1
InChIInChI=1S/C28H40N7O/c1-22(18-23(6-8-29)32-10-14-34(2,3)15-11-32)26-20-25(36)21-28(31-26)27-19-24(7-9-30-27)33-12-16-35(4,5)17-13-33/h6-9,18-21H,1,10-17,29H2,2-5H3/q+1/p+1/b8-6-,23-18+
InChIKeyHTUPDOFZELIESS-GWEJNXOXSA-O
XLogP2.09
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one with MolForge

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Related Compounds

2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride
CID 169427888
2-[4-[2-(dimethylamino)ethyl-ethylamino]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyridin-4-one
CID 143079223
4-pyrrolidin-1-yl-2-(4-pyrrolidin-1-yl-2-pyridinyl)pyridine
CID 11601769
2,4-bis[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrimidin-6-one
CID 135839351
1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
CID 11099608
dichloroosmium;bis(1-[2-(4-piperazin-1-yl-2-pyridinyl)-4-pyridinyl]piperazine)
CID 144800267
1-[2-(4-methoxyphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 67218664
1-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperazin-1-yl]ethanone
CID 139573877
6-[4-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-6-yl]-2-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyridin-4-one
CID 68963256
4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
CID 69431612
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
CID 114011876

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one?
The IUPAC name of 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one (CID 89220163) is 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one?
The canonical SMILES for 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one is C=C(/C=C(\C=C/N)N1CC[N+](C)(C)CC1)c1cc(=O)cc(-c2cc(N3CC[N+](C)(C)CC3)ccn2)[nH]1.
What is the InChIKey of 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one?
The InChIKey is HTUPDOFZELIESS-GWEJNXOXSA-O. The full InChI is InChI=1S/C28H40N7O/c1-22(18-23(6-8-29)32-10-14-34(2,3)15-11-32)26-20-25(36)21-28(31-26)27-19-24(7-9-30-27)33-12-16-35(4,5)17-13-33/h6-9,18-21H,1,10-17,29H2,2-5H3/q+1/p+1/b8-6-,23-18+.
What are the key properties of 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one?
2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one has a molecular weight of 491.68 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one is sourced from PubChem (CID 89220163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).