1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium

C52H82Cl2N16O6+2 — CID 123567905

IUPAC1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium
SMILESCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OCCNC(=O)NCCCCNC(=O)NCCOc2ccc(CCC[N+](C)(C)C(CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C52H80Cl2N16O6/c1-7-13-37(33-63-49(71)41-45(55)67-47(57)43(53)65-41)69(3,4)29-11-15-35-17-21-39(22-18-35)75-31-27-61-51(73)59-25-9-10-26-60-52(74)62-28-32-76-40-23-19-36(20-24-40)16-12-30-70(5,6)38(14-8-2)34-64-50(72)42-46(56)68-48(58)44(54)66-42/h17-24,37-38H,7-16,25-34H2,1-6H3,(H12-2,55,56,57,58,59,60,61,62,63,64,67,68,71,72,73,74)/p+2
InChIKeyRVHJOWWXYIMLEC-UHFFFAOYSA-P
MW1098.24 g/mol
LogP4.95
Rot. Bonds33

About 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium

1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium (PubChem CID 123567905) has the molecular formula C52H82Cl2N16O6+2 and a molecular weight of 1098.24 g/mol. Its IUPAC name is 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium
PubChem CID123567905
Molecular FormulaC52H82Cl2N16O6+2
Molecular Weight1098.24 g/mol
Exact Mass1096.60
IUPAC Name1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium
SMILESCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OCCNC(=O)NCCCCNC(=O)NCCOc2ccc(CCC[N+](C)(C)C(CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C52H80Cl2N16O6/c1-7-13-37(33-63-49(71)41-45(55)67-47(57)43(53)65-41)69(3,4)29-11-15-35-17-21-39(22-18-35)75-31-27-61-51(73)59-25-9-10-26-60-52(74)62-28-32-76-40-23-19-36(20-24-40)16-12-30-70(5,6)38(14-8-2)34-64-50(72)42-46(56)68-48(58)44(54)66-42/h17-24,37-38H,7-16,25-34H2,1-6H3,(H12-2,55,56,57,58,59,60,61,62,63,64,67,68,71,72,73,74)/p+2
InChIKeyRVHJOWWXYIMLEC-UHFFFAOYSA-P
XLogP4.95
TPSA314.56 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.24
LogP ≤ 54.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium?
The IUPAC name of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium (CID 123567905) is 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium.
What is the SMILES notation for 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium?
The canonical SMILES for 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium is CCCC(CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OCCNC(=O)NCCCCNC(=O)NCCOc2ccc(CCC[N+](C)(C)C(CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium?
The InChIKey is RVHJOWWXYIMLEC-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H80Cl2N16O6/c1-7-13-37(33-63-49(71)41-45(55)67-47(57)43(53)65-41)69(3,4)29-11-15-35-17-21-39(22-18-35)75-31-27-61-51(73)59-25-9-10-26-60-52(74)62-28-32-76-40-23-19-36(20-24-40)16-12-30-70(5,6)38(14-8-2)34-64-50(72)42-46(56)68-48(58)44(54)66-42/h17-24,37-38H,7-16,25-34H2,1-6H3,(H12-2,55,56,57,58,59,60,61,62,63,64,67,68,71,72,73,74)/p+2.
What are the key properties of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium?
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium has a molecular weight of 1098.24 g/mol, XLogP of 4.95, 33 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium is sourced from PubChem (CID 123567905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).