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

C28H38BrClN6O3 — CID 57398587

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide
SMILESCOc1ccc(CCC[N+](C)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C28H37ClN6O3.BrH/c1-35(17-4-6-20-8-12-22(37-2)13-9-20,18-5-7-21-10-14-23(38-3)15-11-21)19-16-32-28(36)24-26(30)34-27(31)25(29)33-24;/h8-15H,4-7,16-19H2,1-3H3,(H4-,30,31,32,34,36);1H
InChIKeyWJAQDFBBJFNPLQ-UHFFFAOYSA-N
MW622.01 g/mol
LogP0.76
Rot. Bonds14

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide (PubChem CID 57398587) has the molecular formula C28H38BrClN6O3 and a molecular weight of 622.01 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide
PubChem CID57398587
Molecular FormulaC28H38BrClN6O3
Molecular Weight622.01 g/mol
Exact Mass620.19
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide
SMILESCOc1ccc(CCC[N+](C)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
InChIInChI=1S/C28H37ClN6O3.BrH/c1-35(17-4-6-20-8-12-22(37-2)13-9-20,18-5-7-21-10-14-23(38-3)15-11-21)19-16-32-28(36)24-26(30)34-27(31)25(29)33-24;/h8-15H,4-7,16-19H2,1-3H3,(H4-,30,31,32,34,36);1H
InChIKeyWJAQDFBBJFNPLQ-UHFFFAOYSA-N
XLogP0.76
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.01
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide with MolForge

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Related Compounds

552-02 Free base
CID 10310524
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[4-(3-hydroxypropoxy)phenyl]-butyl}guanidine
CID 10127287
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 10127538
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[4-(2-hydroxyethoxy)phenyl]-butyl}guanidine
CID 10310039
(4-{4-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)guanidino]-butyl}phenoxy)propionic acid
CID 11562155
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[4-(4-methoxyphenyl)butyl]-guanidine
CID 11604337
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11656843
((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
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
CID 57392573
{4-[2-(4-Benzyloxy-phenyl)-acetylamino]-butyl}-{2-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-dimethyl-ammonium bromide
CID 57402003

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide (CID 57398587) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide is COc1ccc(CCC[N+](C)(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-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide?
The InChIKey is WJAQDFBBJFNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O3.BrH/c1-35(17-4-6-20-8-12-22(37-2)13-9-20,18-5-7-21-10-14-23(38-3)15-11-21)19-16-32-28(36)24-26(30)34-27(31)25(29)33-24;/h8-15H,4-7,16-19H2,1-3H3,(H4-,30,31,32,34,36);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide has a molecular weight of 622.01 g/mol, XLogP of 0.76, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide is sourced from PubChem (CID 57398587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).