2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium

C21H28ClN8O2+ — CID 44547107

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)Cc1c[nH]c2ccccc12)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H27ClN8O2/c1-30(2,10-8-26-21(32)17-19(23)29-20(24)18(22)28-17)9-7-25-16(31)11-13-12-27-15-6-4-3-5-14(13)15/h3-6,12,27H,7-11H2,1-2H3,(H5-,23,24,25,26,29,31,32)/p+1
InChIKeyULMWXYDOFUGDPR-UHFFFAOYSA-O
MW459.96 g/mol
LogP0.94
Rot. Bonds9

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium (PubChem CID 44547107) has the molecular formula C21H28ClN8O2+ and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium
PubChem CID44547107
Molecular FormulaC21H28ClN8O2+
Molecular Weight459.96 g/mol
Exact Mass459.20
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCNC(=O)Cc1c[nH]c2ccccc12)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H27ClN8O2/c1-30(2,10-8-26-21(32)17-19(23)29-20(24)18(22)28-17)9-7-25-16(31)11-13-12-27-15-6-4-3-5-14(13)15/h3-6,12,27H,7-11H2,1-2H3,(H5-,23,24,25,26,29,31,32)/p+1
InChIKeyULMWXYDOFUGDPR-UHFFFAOYSA-O
XLogP0.94
TPSA151.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium (CID 44547107) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium is C[N+](C)(CCNC(=O)Cc1c[nH]c2ccccc12)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium?
The InChIKey is ULMWXYDOFUGDPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClN8O2/c1-30(2,10-8-26-21(32)17-19(23)29-20(24)18(22)28-17)9-7-25-16(31)11-13-12-27-15-6-4-3-5-14(13)15/h3-6,12,27H,7-11H2,1-2H3,(H5-,23,24,25,26,29,31,32)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium has a molecular weight of 459.96 g/mol, XLogP of 0.94, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 44547107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).