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

C28H37ClN7O3+ — CID 57402004

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium
SMILESC[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C28H36ClN7O3/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)/p+1
InChIKeyXYPXNMUMGAVSSA-UHFFFAOYSA-O
MW555.10 g/mol
LogP2.82
Rot. Bonds14

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

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium (PubChem CID 57402004) has the molecular formula C28H37ClN7O3+ and a molecular weight of 555.10 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.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium
PubChem CID57402004
Molecular FormulaC28H37ClN7O3+
Molecular Weight555.10 g/mol
Exact Mass554.26
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium
SMILESC[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C28H36ClN7O3/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)/p+1
InChIKeyXYPXNMUMGAVSSA-UHFFFAOYSA-O
XLogP2.82
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.10
LogP ≤ 52.82
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?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium (CID 57402004) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium.
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?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium is C[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium?
The InChIKey is XYPXNMUMGAVSSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36ClN7O3/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)/p+1.
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?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium has a molecular weight of 555.10 g/mol, XLogP of 2.82, 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 is sourced from PubChem (CID 57402004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).