3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride

C26H52Cl2N8O8 — CID 67478725

IUPAC3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride
SMILESCl.Cl.NCCCOCCOCCOCCCNC(=O)c1nc(N)c(C(=O)NCCCOCCOCCOCCCN)nc1N
InChIInChI=1S/C26H50N8O8.2ClH/c27-5-1-9-37-13-17-41-19-15-39-11-3-7-31-25(35)21-23(29)34-22(24(30)33-21)26(36)32-8-4-12-40-16-20-42-18-14-38-10-2-6-28;;/h1-20,27-28H2,(H2,30,33)(H2,29,34)(H,31,35)(H,32,36);2*1H
InChIKeyULSHPFJPWOACBM-UHFFFAOYSA-N
MW675.66 g/mol
LogP-0.48
Rot. Bonds28

About 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride

3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride (PubChem CID 67478725) has the molecular formula C26H52Cl2N8O8 and a molecular weight of 675.66 g/mol. Its IUPAC name is 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride
PubChem CID67478725
Molecular FormulaC26H52Cl2N8O8
Molecular Weight675.66 g/mol
Exact Mass674.33
IUPAC Name3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride
SMILESCl.Cl.NCCCOCCOCCOCCCNC(=O)c1nc(N)c(C(=O)NCCCOCCOCCOCCCN)nc1N
InChIInChI=1S/C26H50N8O8.2ClH/c27-5-1-9-37-13-17-41-19-15-39-11-3-7-31-25(35)21-23(29)34-22(24(30)33-21)26(36)32-8-4-12-40-16-20-42-18-14-38-10-2-6-28;;/h1-20,27-28H2,(H2,30,33)(H2,29,34)(H,31,35)(H,32,36);2*1H
InChIKeyULSHPFJPWOACBM-UHFFFAOYSA-N
XLogP-0.48
TPSA243.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3,6-diamino-5-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butanoyl]-N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]pyrazine-2-carboxamide
CID 157121083
3,6-diamino-2-N,5-N-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide
CID 70688451
3,6-diamino-2-N,5-N-bis[2-[(3-methyl-2-propan-2-ylbutanoyl)amino]ethyl]pyrazine-2,5-dicarboxamide;3,6-diamino-2-N,5-N-bis[3-[2-[2-[3-[(3-methyl-2-propan-2-ylbutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide
CID 160601111
2-amino-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]acetamide
CID 123586963
4-amino-N-[3-(2-methoxyethoxy)propyl]butanamide;hydrochloride
CID 119273607
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-formylbenzamide
CID 89427030
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate
CID 160723466
3,6-diamino-2-N-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-5-N-methylpyrazine-2,5-dicarboxamide
CID 59294335
N-[3-(2-aminoethoxy)propyl]-2,3,4,5,6-pentafluorobenzamide
CID 106307985
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[bis[2-[bis[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]acetamide
CID 102362267
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethoxypropanamide
CID 140926568
(2S)-2,5-diamino-N-[3-[2-[2-[2-[2-[3-[[(2S)-2,5-diaminopentanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pentanamide
CID 138616287

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride?
The IUPAC name of 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride (CID 67478725) is 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride.
What is the SMILES notation for 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride?
The canonical SMILES for 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride is Cl.Cl.NCCCOCCOCCOCCCNC(=O)c1nc(N)c(C(=O)NCCCOCCOCCOCCCN)nc1N.
What is the InChIKey of 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride?
The InChIKey is ULSHPFJPWOACBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N8O8.2ClH/c27-5-1-9-37-13-17-41-19-15-39-11-3-7-31-25(35)21-23(29)34-22(24(30)33-21)26(36)32-8-4-12-40-16-20-42-18-14-38-10-2-6-28;;/h1-20,27-28H2,(H2,30,33)(H2,29,34)(H,31,35)(H,32,36);2*1H.
What are the key properties of 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride?
3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride has a molecular weight of 675.66 g/mol, XLogP of -0.48, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-N,5-N-bis[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrazine-2,5-dicarboxamide;dihydrochloride is sourced from PubChem (CID 67478725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).