4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine

C29H53N8+ — CID 134355047

IUPAC4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine
SMILESCCCCCN1CCN(CCCCC)c2cc(NNc3n(CCCCN)cc[n+]3CCCCN)ccc21
InChIInChI=1S/C29H52N8/c1-3-5-9-17-34-21-22-35(18-10-6-4-2)28-25-26(13-14-27(28)34)32-33-29-36(19-11-7-15-30)23-24-37(29)20-12-8-16-31/h13-14,23-25,32H,3-12,15-22,30-31H2,1-2H3/p+1
InChIKeyLSFIIYIARJNJCP-UHFFFAOYSA-O
MW513.80 g/mol
LogP4.70
Rot. Bonds19

About 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine

4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine (PubChem CID 134355047) has the molecular formula C29H53N8+ and a molecular weight of 513.80 g/mol. Its IUPAC name is 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine
PubChem CID134355047
Molecular FormulaC29H53N8+
Molecular Weight513.80 g/mol
Exact Mass513.44
IUPAC Name4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine
SMILESCCCCCN1CCN(CCCCC)c2cc(NNc3n(CCCCN)cc[n+]3CCCCN)ccc21
InChIInChI=1S/C29H52N8/c1-3-5-9-17-34-21-22-35(18-10-6-4-2)28-25-26(13-14-27(28)34)32-33-29-36(19-11-7-15-30)23-24-37(29)20-12-8-16-31/h13-14,23-25,32H,3-12,15-22,30-31H2,1-2H3/p+1
InChIKeyLSFIIYIARJNJCP-UHFFFAOYSA-O
XLogP4.70
TPSA91.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.80
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
CID 140890689
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine?
The IUPAC name of 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine (CID 134355047) is 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine.
What is the SMILES notation for 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine?
The canonical SMILES for 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine is CCCCCN1CCN(CCCCC)c2cc(NNc3n(CCCCN)cc[n+]3CCCCN)ccc21.
What is the InChIKey of 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine?
The InChIKey is LSFIIYIARJNJCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H52N8/c1-3-5-9-17-34-21-22-35(18-10-6-4-2)28-25-26(13-14-27(28)34)32-33-29-36(19-11-7-15-30)23-24-37(29)20-12-8-16-31/h13-14,23-25,32H,3-12,15-22,30-31H2,1-2H3/p+1.
What are the key properties of 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine?
4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine has a molecular weight of 513.80 g/mol, XLogP of 4.70, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine is sourced from PubChem (CID 134355047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).