2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium

C37H48ClN6O4+ — CID 44547403

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C37H47ClN6O4/c1-46-30-16-10-27(11-17-30)7-4-23-44(24-5-8-28-12-18-31(47-2)19-13-28,25-6-9-29-14-20-32(48-3)21-15-29)26-22-41-37(45)33-35(39)43-36(40)34(38)42-33/h10-21H,4-9,22-26H2,1-3H3,(H4-,39,40,41,43,45)/p+1
InChIKeyDEIAMSIAHMUOLE-UHFFFAOYSA-O
MW676.28 g/mol
LogP5.77
Rot. Bonds19

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium (PubChem CID 44547403) has the molecular formula C37H48ClN6O4+ and a molecular weight of 676.28 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium
PubChem CID44547403
Molecular FormulaC37H48ClN6O4+
Molecular Weight676.28 g/mol
Exact Mass675.34
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C37H47ClN6O4/c1-46-30-16-10-27(11-17-30)7-4-23-44(24-5-8-28-12-18-31(47-2)19-13-28,25-6-9-29-14-20-32(48-3)21-15-29)26-22-41-37(45)33-35(39)43-36(40)34(38)42-33/h10-21H,4-9,22-26H2,1-3H3,(H4-,39,40,41,43,45)/p+1
InChIKeyDEIAMSIAHMUOLE-UHFFFAOYSA-O
XLogP5.77
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.28
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium (CID 44547403) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium is COc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium?
The InChIKey is DEIAMSIAHMUOLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H47ClN6O4/c1-46-30-16-10-27(11-17-30)7-4-23-44(24-5-8-28-12-18-31(47-2)19-13-28,25-6-9-29-14-20-32(48-3)21-15-29)26-22-41-37(45)33-35(39)43-36(40)34(38)42-33/h10-21H,4-9,22-26H2,1-3H3,(H4-,39,40,41,43,45)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium has a molecular weight of 676.28 g/mol, XLogP of 5.77, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium is sourced from PubChem (CID 44547403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).