2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium

C21H27N4O4+ — CID 169038079

IUPAC2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O4/c1-25(2,3)12-13-28-19(26)14-15-4-10-18(11-5-15)29-20(27)16-6-8-17(9-7-16)24-21(22)23/h4-11H,12-14H2,1-3H3,(H3-,22,23,24,27)/p+1
InChIKeyHFFXRLVGKGBKJA-UHFFFAOYSA-O
MW399.47 g/mol
LogP1.60
Rot. Bonds8

About 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium

2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium (PubChem CID 169038079) has the molecular formula C21H27N4O4+ and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
PubChem CID169038079
Molecular FormulaC21H27N4O4+
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C21H26N4O4/c1-25(2,3)12-13-28-19(26)14-15-4-10-18(11-5-15)29-20(27)16-6-8-17(9-7-16)24-21(22)23/h4-11H,12-14H2,1-3H3,(H3-,22,23,24,27)/p+1
InChIKeyHFFXRLVGKGBKJA-UHFFFAOYSA-O
XLogP1.60
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57308884
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium (CID 169038079) is 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium?
The InChIKey is HFFXRLVGKGBKJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O4/c1-25(2,3)12-13-28-19(26)14-15-4-10-18(11-5-15)29-20(27)16-6-8-17(9-7-16)24-21(22)23/h4-11H,12-14H2,1-3H3,(H3-,22,23,24,27)/p+1.
What are the key properties of 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium?
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium has a molecular weight of 399.47 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 169038079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).