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

C28H38ClN6O3+ — CID 44517589

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium
SMILESCOc1ccc(CCC[N+](C)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C28H37ClN6O3/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)/p+1
InChIKeyYHZPNIXPVVDIGB-UHFFFAOYSA-O
MW542.10 g/mol
LogP3.75
Rot. Bonds14

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium (PubChem CID 44517589) has the molecular formula C28H38ClN6O3+ and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium
PubChem CID44517589
Molecular FormulaC28H38ClN6O3+
Molecular Weight542.10 g/mol
Exact Mass541.27
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium
SMILESCOc1ccc(CCC[N+](C)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C28H37ClN6O3/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)/p+1
InChIKeyYHZPNIXPVVDIGB-UHFFFAOYSA-O
XLogP3.75
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 53.75
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 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-hydroxyphenyl)butyl]-guanidine
CID 9842718
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
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[3-(2-hydroxyethoxy)phenyl]-butyl}guanidine
CID 11553569
(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

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?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium (CID 44517589) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium is COc1ccc(CCC[N+](C)(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-bis[3-(4-methoxyphenyl)propyl]-methylazanium?
The InChIKey is YHZPNIXPVVDIGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H37ClN6O3/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)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium has a molecular weight of 542.10 g/mol, XLogP of 3.75, 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 is sourced from PubChem (CID 44517589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).