N,N'-bis(4-carbamimidoylphenyl)dodecanediamide

C26H36N6O2 — CID 46883527

IUPACN,N'-bis(4-carbamimidoylphenyl)dodecanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C26H36N6O2/c27-25(28)19-11-15-21(16-12-19)31-23(33)9-7-5-3-1-2-4-6-8-10-24(34)32-22-17-13-20(14-18-22)26(29)30/h11-18H,1-10H2,(H3,27,28)(H3,29,30)(H,31,33)(H,32,34)
InChIKeyCXTPLHGZVKPTCX-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.73
Rot. Bonds15

About N,N'-bis(4-carbamimidoylphenyl)dodecanediamide

N,N'-bis(4-carbamimidoylphenyl)dodecanediamide (PubChem CID 46883527) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N,N'-bis(4-carbamimidoylphenyl)dodecanediamide.

Molecular Properties

Compound NameN,N'-bis(4-carbamimidoylphenyl)dodecanediamide
PubChem CID46883527
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC NameN,N'-bis(4-carbamimidoylphenyl)dodecanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C26H36N6O2/c27-25(28)19-11-15-21(16-12-19)31-23(33)9-7-5-3-1-2-4-6-8-10-24(34)32-22-17-13-20(14-18-22)26(29)30/h11-18H,1-10H2,(H3,27,28)(H3,29,30)(H,31,33)(H,32,34)
InChIKeyCXTPLHGZVKPTCX-UHFFFAOYSA-N
XLogP4.73
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 54.73
H-Bond Donors ≤ 56
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

N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
4-(6-aminohexanoylamino)benzamide
CID 24702559
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
4-(4-hydroxybutanoylamino)benzamide
CID 79203349
6-amino-N-[4-(carbamoylamino)phenyl]hexanamide
CID 43711108

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-carbamimidoylphenyl)dodecanediamide?
The IUPAC name of N,N'-bis(4-carbamimidoylphenyl)dodecanediamide (CID 46883527) is N,N'-bis(4-carbamimidoylphenyl)dodecanediamide.
What is the SMILES notation for N,N'-bis(4-carbamimidoylphenyl)dodecanediamide?
The canonical SMILES for N,N'-bis(4-carbamimidoylphenyl)dodecanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of N,N'-bis(4-carbamimidoylphenyl)dodecanediamide?
The InChIKey is CXTPLHGZVKPTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c27-25(28)19-11-15-21(16-12-19)31-23(33)9-7-5-3-1-2-4-6-8-10-24(34)32-22-17-13-20(14-18-22)26(29)30/h11-18H,1-10H2,(H3,27,28)(H3,29,30)(H,31,33)(H,32,34).
What are the key properties of N,N'-bis(4-carbamimidoylphenyl)dodecanediamide?
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide has a molecular weight of 464.61 g/mol, XLogP of 4.73, 15 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-carbamimidoylphenyl)dodecanediamide is sourced from PubChem (CID 46883527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).