1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide

C26H38N8 — CID 169007049

IUPAC1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide
SMILESCc1ccc(/N=C(\N)C/C(N)=N/CCCCCC/N=C(\N)C/C(N)=N/c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38N8/c1-19-7-11-21(12-8-19)33-25(29)17-23(27)31-15-5-3-4-6-16-32-24(28)18-26(30)34-22-13-9-20(2)10-14-22/h7-14H,3-6,15-18H2,1-2H3,(H2,27,31)(H2,28,32)(H2,29,33)(H2,30,34)
InChIKeyBQZQDCBBYSWZTJ-UHFFFAOYSA-N
MW462.65 g/mol
LogP4.04
Rot. Bonds13

About 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide

1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide (PubChem CID 169007049) has the molecular formula C26H38N8 and a molecular weight of 462.65 g/mol. Its IUPAC name is 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide.

Molecular Properties

Compound Name1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide
PubChem CID169007049
Molecular FormulaC26H38N8
Molecular Weight462.65 g/mol
Exact Mass462.32
IUPAC Name1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide
SMILESCc1ccc(/N=C(\N)C/C(N)=N/CCCCCC/N=C(\N)C/C(N)=N/c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38N8/c1-19-7-11-21(12-8-19)33-25(29)17-23(27)31-15-5-3-4-6-16-32-24(28)18-26(30)34-22-13-9-20(2)10-14-22/h7-14H,3-6,15-18H2,1-2H3,(H2,27,31)(H2,28,32)(H2,29,33)(H2,30,34)
InChIKeyBQZQDCBBYSWZTJ-UHFFFAOYSA-N
XLogP4.04
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-N'-(4-methylphenyl)propanediimidamide
CID 68503143
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500
azane;2-(4-methylphenyl)guanidine
CID 172751004
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
2-[3-(4-methylphenyl)propyl]guanidine
CID 95436878
N'-[5-[[amino-(4-aminophenyl)methylidene]amino]pentyl]-4-methylbenzenecarboximidamide;butane;ethane
CID 143092448
[N'-(4-methylphenyl)carbamimidoyl]urea
CID 135406039
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate
CID 87476674
N'-[N'-(4-methylphenyl)carbamimidoyl]ethanimidamide
CID 142053429
2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide
CID 169368212
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169

Frequently Asked Questions

What is the IUPAC name of 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide?
The IUPAC name of 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide (CID 169007049) is 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide.
What is the SMILES notation for 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide?
The canonical SMILES for 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide is Cc1ccc(/N=C(\N)C/C(N)=N/CCCCCC/N=C(\N)C/C(N)=N/c2ccc(C)cc2)cc1.
What is the InChIKey of 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide?
The InChIKey is BQZQDCBBYSWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8/c1-19-7-11-21(12-8-19)33-25(29)17-23(27)31-15-5-3-4-6-16-32-24(28)18-26(30)34-22-13-9-20(2)10-14-22/h7-14H,3-6,15-18H2,1-2H3,(H2,27,31)(H2,28,32)(H2,29,33)(H2,30,34).
What are the key properties of 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide?
1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide has a molecular weight of 462.65 g/mol, XLogP of 4.04, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[6-[[1,3-diamino-3-(4-methylphenyl)iminopropylidene]amino]hexyl]-3-N'-(4-methylphenyl)propanediimidamide is sourced from PubChem (CID 169007049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).