2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide

C28H37BrClN7O3 — CID 57402003

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide
SMILESC[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C28H36ClN7O3.BrH/c1-36(2,17-15-33-28(38)24-26(30)35-27(31)25(29)34-24)16-7-6-14-32-23(37)18-20-10-12-22(13-11-20)39-19-21-8-4-3-5-9-21;/h3-5,8-13H,6-7,14-19H2,1-2H3,(H5-,30,31,32,33,35,37,38);1H
InChIKeyKFEPDUMPYCQNSE-UHFFFAOYSA-N
MW635.01 g/mol
LogP-0.18
Rot. Bonds14

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide (PubChem CID 57402003) has the molecular formula C28H37BrClN7O3 and a molecular weight of 635.01 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide
PubChem CID57402003
Molecular FormulaC28H37BrClN7O3
Molecular Weight635.01 g/mol
Exact Mass633.18
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide
SMILESC[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C28H36ClN7O3.BrH/c1-36(2,17-15-33-28(38)24-26(30)35-27(31)25(29)34-24)16-7-6-14-32-23(37)18-20-10-12-22(13-11-20)39-19-21-8-4-3-5-9-21;/h3-5,8-13H,6-7,14-19H2,1-2H3,(H5-,30,31,32,33,35,37,38);1H
InChIKeyKFEPDUMPYCQNSE-UHFFFAOYSA-N
XLogP-0.18
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.01
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide (CID 57402003) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide is C[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide?
The InChIKey is KFEPDUMPYCQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3.BrH/c1-36(2,17-15-33-28(38)24-26(30)35-27(31)25(29)34-24)16-7-6-14-32-23(37)18-20-10-12-22(13-11-20)39-19-21-8-4-3-5-9-21;/h3-5,8-13H,6-7,14-19H2,1-2H3,(H5-,30,31,32,33,35,37,38);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide has a molecular weight of 635.01 g/mol, XLogP of -0.18, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium bromide is sourced from PubChem (CID 57402003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).