4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium

C20H29ClN7O2+ — CID 44547548

IUPAC4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H28ClN7O2/c1-28(2,12-7-6-10-24-19(29)14-8-4-3-5-9-14)13-11-25-20(30)15-17(22)27-18(23)16(21)26-15/h3-5,8-9H,6-7,10-13H2,1-2H3,(H5-,22,23,24,25,27,29,30)/p+1
InChIKeyQPJTUMBZUQJSIO-UHFFFAOYSA-O
MW434.95 g/mol
LogP1.31
Rot. Bonds10

About 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium

4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (PubChem CID 44547548) has the molecular formula C20H29ClN7O2+ and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
PubChem CID44547548
Molecular FormulaC20H29ClN7O2+
Molecular Weight434.95 g/mol
Exact Mass434.21
IUPAC Name4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H28ClN7O2/c1-28(2,12-7-6-10-24-19(29)14-8-4-3-5-9-14)13-11-25-20(30)15-17(22)27-18(23)16(21)26-15/h3-5,8-9H,6-7,10-13H2,1-2H3,(H5-,22,23,24,25,27,29,30)/p+1
InChIKeyQPJTUMBZUQJSIO-UHFFFAOYSA-O
XLogP1.31
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The IUPAC name of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium (CID 44547548) is 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is C[N+](C)(CCCCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
The InChIKey is QPJTUMBZUQJSIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28ClN7O2/c1-28(2,12-7-6-10-24-19(29)14-8-4-3-5-9-14)13-11-25-20(30)15-17(22)27-18(23)16(21)26-15/h3-5,8-9H,6-7,10-13H2,1-2H3,(H5-,22,23,24,25,27,29,30)/p+1.
What are the key properties of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium?
4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium has a molecular weight of 434.95 g/mol, XLogP of 1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 44547548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).