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

C29H35ClN4O3S — CID 22417455

IUPAC4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCSc1ccc(NC(=O)c3ccc(N=C(N)N)cc3)cc1)O2.Cl
InChIInChI=1S/C29H34N4O3S.ClH/c1-17-18(2)26-24(19(3)25(17)34)13-14-29(4,36-26)15-16-37-23-11-9-21(10-12-23)32-27(35)20-5-7-22(8-6-20)33-28(30)31;/h5-12,34H,13-16H2,1-4H3,(H,32,35)(H4,30,31,33);1H
InChIKeyVKVGECABJHPLJN-UHFFFAOYSA-N
MW555.14 g/mol
LogP6.16
Rot. Bonds7

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

4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride (PubChem CID 22417455) has the molecular formula C29H35ClN4O3S and a molecular weight of 555.14 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride
PubChem CID22417455
Molecular FormulaC29H35ClN4O3S
Molecular Weight555.14 g/mol
Exact Mass554.21
IUPAC Name4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCSc1ccc(NC(=O)c3ccc(N=C(N)N)cc3)cc1)O2.Cl
InChIInChI=1S/C29H34N4O3S.ClH/c1-17-18(2)26-24(19(3)25(17)34)13-14-29(4,36-26)15-16-37-23-11-9-21(10-12-23)32-27(35)20-5-7-22(8-6-20)33-28(30)31;/h5-12,34H,13-16H2,1-4H3,(H,32,35)(H4,30,31,33);1H
InChIKeyVKVGECABJHPLJN-UHFFFAOYSA-N
XLogP6.16
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.14
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride (CID 22417455) is 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCSc1ccc(NC(=O)c3ccc(N=C(N)N)cc3)cc1)O2.Cl.
What is the InChIKey of 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride?
The InChIKey is VKVGECABJHPLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S.ClH/c1-17-18(2)26-24(19(3)25(17)34)13-14-29(4,36-26)15-16-37-23-11-9-21(10-12-23)32-27(35)20-5-7-22(8-6-20)33-28(30)31;/h5-12,34H,13-16H2,1-4H3,(H,32,35)(H4,30,31,33);1H.
What are the key properties of 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride?
4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride has a molecular weight of 555.14 g/mol, XLogP of 6.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 22417455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).