[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide

C17H24ClIN6O — CID 70685425

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide
SMILESC[N+](C)(C)[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1.[I-]
InChIInChI=1S/C17H23ClN6O.HI/c1-24(2,3)12(9-11-7-5-4-6-8-11)10-21-17(25)13-15(19)23-16(20)14(18)22-13;/h4-8,12H,9-10H2,1-3H3,(H4-,19,20,21,23,25);1H/t12-;/m0./s1
InChIKeyZWNHNVANWNKOEL-YDALLXLXSA-N
MW490.78 g/mol
LogP-1.65
Rot. Bonds6

About [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide (PubChem CID 70685425) has the molecular formula C17H24ClIN6O and a molecular weight of 490.78 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide
PubChem CID70685425
Molecular FormulaC17H24ClIN6O
Molecular Weight490.78 g/mol
Exact Mass490.07
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide
SMILESC[N+](C)(C)[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1.[I-]
InChIInChI=1S/C17H23ClN6O.HI/c1-24(2,3)12(9-11-7-5-4-6-8-11)10-21-17(25)13-15(19)23-16(20)14(18)22-13;/h4-8,12H,9-10H2,1-3H3,(H4-,19,20,21,23,25);1H/t12-;/m0./s1
InChIKeyZWNHNVANWNKOEL-YDALLXLXSA-N
XLogP-1.65
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.78
LogP ≤ 5-1.65
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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Related Compounds

Benzamil
CID 108107
Benzamil hydrochloride
CID 5702295
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CID 11997695
7-(3-CL-2-Butenyl)-1,3-DI-ME-8-((2-PH-ET)amino)-3,7-dihydro-1H-purine-2,6-dione
CID 5389756
1-(4-(4-Aminophenyl)butyl)-3-(3,5-diamino-2-chloropyrazine-6-carbonyl)guanidine
CID 10237309
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(4-phenylbutyl)guanidine
CID 11553041
3,5-Diamino-6-chloro-N-(N-phenethylcarbamimidoyl)pyrazine-2-carboxamide
CID 11717656
3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
CID 11995772
Fencamine
CID 115374
7-(3-Chlorobut-2-enyl)-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
CID 663872
7-Isopropyl-1,3-dimethyl-8-phenethylamino-3,7-dihydro-purine-2,6-dione
CID 830029
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(6-phenylhexyl)guanidine
CID 11495588

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide (CID 70685425) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide is C[N+](C)(C)[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1.[I-].
What is the InChIKey of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide?
The InChIKey is ZWNHNVANWNKOEL-YDALLXLXSA-N. The full InChI is InChI=1S/C17H23ClN6O.HI/c1-24(2,3)12(9-11-7-5-4-6-8-11)10-21-17(25)13-15(19)23-16(20)14(18)22-13;/h4-8,12H,9-10H2,1-3H3,(H4-,19,20,21,23,25);1H/t12-;/m0./s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide has a molecular weight of 490.78 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 70685425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).