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

C37H48BrClN6O4 — CID 57402027

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide
SMILESCOc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C37H47ClN6O4.BrH/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);1H
InChIKeyPJLXWOQYNZGITN-UHFFFAOYSA-N
MW756.19 g/mol
LogP2.77
Rot. Bonds19

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide (PubChem CID 57402027) has the molecular formula C37H48BrClN6O4 and a molecular weight of 756.19 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide
PubChem CID57402027
Molecular FormulaC37H48BrClN6O4
Molecular Weight756.19 g/mol
Exact Mass754.26
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide
SMILESCOc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C37H47ClN6O4.BrH/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);1H
InChIKeyPJLXWOQYNZGITN-UHFFFAOYSA-N
XLogP2.77
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.19
LogP ≤ 52.77
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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Related Compounds

N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[4-(3-hydroxypropoxy)phenyl]-butyl}guanidine
CID 10127287
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[4-(4-methoxyphenyl)butyl]-guanidine
CID 11604337
((S)-1-{[(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-amino]-methyl}-butyl)-[3-(4-methoxy-phenyl)-propyl]-dimethyl-ammonium trifluoroacetate
CID 44548148
{2-[(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-[3-(4-methoxy-phenyl)-propyl]-dimethyl-ammonium bromide
CID 56951058
{4-[2-(4-Benzyloxy-phenyl)-acetylamino]-butyl}-{2-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-dimethyl-ammonium bromide
CID 57402003
3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
CID 122186863
3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 122186865
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
CID 122186867
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[5-(4-methoxyphenyl)pentyl]-guanidine
CID 11509687
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[3-(4-methoxyphenyl)propyl]-guanidine
CID 11509869
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[2-(4-methoxybenzyloxy)ethyl]-guanidine
CID 11603568
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide
CID 57393283

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 bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide (CID 57402027) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide is COc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-].
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide?
The InChIKey is PJLXWOQYNZGITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN6O4.BrH/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);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide has a molecular weight of 756.19 g/mol, XLogP of 2.77, 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 bromide is sourced from PubChem (CID 57402027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).