2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide

C10H18ClIN6O — CID 57400252

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)c1nc(Cl)c(N)nc1N.[I-]
InChIInChI=1S/C10H17ClN6O.HI/c1-17(2,3)5-4-14-10(18)6-8(12)16-9(13)7(11)15-6;/h4-5H2,1-3H3,(H4-,12,13,14,16,18);1H
InChIKeyHGJWKMXLSNAQRG-UHFFFAOYSA-N
MW400.65 g/mol
LogP-3.27
Rot. Bonds4

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide (PubChem CID 57400252) has the molecular formula C10H18ClIN6O and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide
PubChem CID57400252
Molecular FormulaC10H18ClIN6O
Molecular Weight400.65 g/mol
Exact Mass400.03
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)c1nc(Cl)c(N)nc1N.[I-]
InChIInChI=1S/C10H17ClN6O.HI/c1-17(2,3)5-4-14-10(18)6-8(12)16-9(13)7(11)15-6;/h4-5H2,1-3H3,(H4-,12,13,14,16,18);1H
InChIKeyHGJWKMXLSNAQRG-UHFFFAOYSA-N
XLogP-3.27
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 5-3.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-trimethylazanium iodide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide (CID 57400252) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide is C[N+](C)(C)CCNC(=O)c1nc(Cl)c(N)nc1N.[I-].
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide?
The InChIKey is HGJWKMXLSNAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN6O.HI/c1-17(2,3)5-4-14-10(18)6-8(12)16-9(13)7(11)15-6;/h4-5H2,1-3H3,(H4-,12,13,14,16,18);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide has a molecular weight of 400.65 g/mol, XLogP of -3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-trimethylazanium iodide is sourced from PubChem (CID 57400252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).