2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride

C24H32ClN3O4 — CID 67818092

IUPAC2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(C(=O)O)c1ccc(N=C(N)N)cc1)O2.Cl
InChIInChI=1S/C24H31N3O4.ClH/c1-13-14(2)21-18(15(3)20(13)28)9-11-24(4,31-21)12-10-19(22(29)30)16-5-7-17(8-6-16)27-23(25)26;/h5-8,19,28H,9-12H2,1-4H3,(H,29,30)(H4,25,26,27);1H
InChIKeyLMDURKTYGJRMTH-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.38
Rot. Bonds6

About 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride

2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride (PubChem CID 67818092) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride
PubChem CID67818092
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Name2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(C(=O)O)c1ccc(N=C(N)N)cc1)O2.Cl
InChIInChI=1S/C24H31N3O4.ClH/c1-13-14(2)21-18(15(3)20(13)28)9-11-24(4,31-21)12-10-19(22(29)30)16-5-7-17(8-6-16)27-23(25)26;/h5-8,19,28H,9-12H2,1-4H3,(H,29,30)(H4,25,26,27);1H
InChIKeyLMDURKTYGJRMTH-UHFFFAOYSA-N
XLogP4.38
TPSA131.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride?
The IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride (CID 67818092) is 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride?
The canonical SMILES for 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCC(C(=O)O)c1ccc(N=C(N)N)cc1)O2.Cl.
What is the InChIKey of 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride?
The InChIKey is LMDURKTYGJRMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.ClH/c1-13-14(2)21-18(15(3)20(13)28)9-11-24(4,31-21)12-10-19(22(29)30)16-5-7-17(8-6-16)27-23(25)26;/h5-8,19,28H,9-12H2,1-4H3,(H,29,30)(H4,25,26,27);1H.
What are the key properties of 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride?
2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride has a molecular weight of 461.99 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 67818092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).