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

C31H39ClN4O3S — CID 22417442

IUPAC3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCSc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1)O2.Cl
InChIInChI=1S/C31H38N4O3S.ClH/c1-19-20(2)28-26(21(3)27(19)36)14-16-31(4,38-28)15-5-6-17-39-25-12-10-23(11-13-25)34-29(37)22-8-7-9-24(18-22)35-30(32)33;/h7-13,18,36H,5-6,14-17H2,1-4H3,(H,34,37)(H4,32,33,35);1H
InChIKeyGGYJQFHNRUJYOU-UHFFFAOYSA-N
MW583.20 g/mol
LogP6.94
Rot. Bonds9

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

3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride (PubChem CID 22417442) has the molecular formula C31H39ClN4O3S and a molecular weight of 583.20 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride
PubChem CID22417442
Molecular FormulaC31H39ClN4O3S
Molecular Weight583.20 g/mol
Exact Mass582.24
IUPAC Name3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCSc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1)O2.Cl
InChIInChI=1S/C31H38N4O3S.ClH/c1-19-20(2)28-26(21(3)27(19)36)14-16-31(4,38-28)15-5-6-17-39-25-12-10-23(11-13-25)34-29(37)22-8-7-9-24(18-22)35-30(32)33;/h7-13,18,36H,5-6,14-17H2,1-4H3,(H,34,37)(H4,32,33,35);1H
InChIKeyGGYJQFHNRUJYOU-UHFFFAOYSA-N
XLogP6.94
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.20
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride (CID 22417442) is 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCSc1ccc(NC(=O)c3cccc(N=C(N)N)c3)cc1)O2.Cl.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride?
The InChIKey is GGYJQFHNRUJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3S.ClH/c1-19-20(2)28-26(21(3)27(19)36)14-16-31(4,38-28)15-5-6-17-39-25-12-10-23(11-13-25)34-29(37)22-8-7-9-24(18-22)35-30(32)33;/h7-13,18,36H,5-6,14-17H2,1-4H3,(H,34,37)(H4,32,33,35);1H.
What are the key properties of 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride?
3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride has a molecular weight of 583.20 g/mol, XLogP of 6.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 22417442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).