lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate

C20H21LiN4O8 — CID 136802759

IUPAClithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate
SMILESN/C(N=Cc1c(O)cc(O)cc1O)=N\CCCC(/N=C/c1c(O)cc([O-])cc1O)C(=O)O.[Li+]
InChIInChI=1S/C20H22N4O8.Li/c21-20(24-9-13-17(29)6-11(26)7-18(13)30)22-3-1-2-14(19(31)32)23-8-12-15(27)4-10(25)5-16(12)28;/h4-9,14,25-30H,1-3H2,(H2,21,22)(H,31,32);/q;+1/p-1/b23-8+,24-9?;
InChIKeyFAWPOYFBEZJFKM-JVWRQLMSSA-M
MW452.35 g/mol
LogP-2.62
Rot. Bonds8

About lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate

lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate (PubChem CID 136802759) has the molecular formula C20H21LiN4O8 and a molecular weight of 452.35 g/mol. Its IUPAC name is lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate.

Molecular Properties

Compound Namelithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate
PubChem CID136802759
Molecular FormulaC20H21LiN4O8
Molecular Weight452.35 g/mol
Exact Mass452.15
IUPAC Namelithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate
SMILESN/C(N=Cc1c(O)cc(O)cc1O)=N\CCCC(/N=C/c1c(O)cc([O-])cc1O)C(=O)O.[Li+]
InChIInChI=1S/C20H22N4O8.Li/c21-20(24-9-13-17(29)6-11(26)7-18(13)30)22-3-1-2-14(19(31)32)23-8-12-15(27)4-10(25)5-16(12)28;/h4-9,14,25-30H,1-3H2,(H2,21,22)(H,31,32);/q;+1/p-1/b23-8+,24-9?;
InChIKeyFAWPOYFBEZJFKM-JVWRQLMSSA-M
XLogP-2.62
TPSA224.61 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 5-2.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate with MolForge

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Related Compounds

(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid
CID 136898758
(2S)-2-(cinnamylideneamino)-5-(diaminomethylideneamino)pentanoic acid
CID 154205490
(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135937270
sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
CID 132917583
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 69302145
2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 67565131
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
(2S)-5-(diaminomethylideneamino)-2-(sulfamoylamino)pentanoic acid
CID 71660635
2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
CID 136719290
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367

Frequently Asked Questions

What is the IUPAC name of lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate?
The IUPAC name of lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate (CID 136802759) is lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate.
What is the SMILES notation for lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate?
The canonical SMILES for lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate is N/C(N=Cc1c(O)cc(O)cc1O)=N\CCCC(/N=C/c1c(O)cc([O-])cc1O)C(=O)O.[Li+].
What is the InChIKey of lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate?
The InChIKey is FAWPOYFBEZJFKM-JVWRQLMSSA-M. The full InChI is InChI=1S/C20H22N4O8.Li/c21-20(24-9-13-17(29)6-11(26)7-18(13)30)22-3-1-2-14(19(31)32)23-8-12-15(27)4-10(25)5-16(12)28;/h4-9,14,25-30H,1-3H2,(H2,21,22)(H,31,32);/q;+1/p-1/b23-8+,24-9?;.
What are the key properties of lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate?
lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate has a molecular weight of 452.35 g/mol, XLogP of -2.62, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate is sourced from PubChem (CID 136802759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).