calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)

C64H50CaN8O14S2 — CID 11979397

IUPACcalcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)
SMILESCOc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1.COc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1.[Ca+2]
InChIInChI=1S/2C32H26N4O7S.Ca/c2*1-19-10-11-21(31(38)34-23-7-5-8-25(18-23)44(40,41)42)17-28(19)35-36-29-26-9-4-3-6-20(26)16-27(30(29)37)32(39)33-22-12-14-24(43-2)15-13-22;/h2*3-18,35H,1-2H3,(H,33,39)(H,34,38)(H,40,41,42);/q;;+2/p-2/b2*36-29-;
InChIKeyMVOVSLDNNBTJIE-CHTASWDYSA-L
MW1259.36 g/mol
LogP8.78
Rot. Bonds16

About calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)

calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate) (PubChem CID 11979397) has the molecular formula C64H50CaN8O14S2 and a molecular weight of 1259.36 g/mol. Its IUPAC name is calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)
PubChem CID11979397
Molecular FormulaC64H50CaN8O14S2
Molecular Weight1259.36 g/mol
Exact Mass1258.25
IUPAC Namecalcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)
SMILESCOc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1.COc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1.[Ca+2]
InChIInChI=1S/2C32H26N4O7S.Ca/c2*1-19-10-11-21(31(38)34-23-7-5-8-25(18-23)44(40,41)42)17-28(19)35-36-29-26-9-4-3-6-20(26)16-27(30(29)37)32(39)33-22-12-14-24(43-2)15-13-22;/h2*3-18,35H,1-2H3,(H,33,39)(H,34,38)(H,40,41,42);/q;;+2/p-2/b2*36-29-;
InChIKeyMVOVSLDNNBTJIE-CHTASWDYSA-L
XLogP8.78
TPSA332.18 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001259.36
LogP ≤ 58.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide
CID 57354759
3-[(4-methoxyphenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 1039728
(4E)-N-[3-chloro-4-[[(4Z)-4-[(4-chloro-2-nitrophenyl)hydrazinylidene]-3-oxonaphthalene-2-carbonyl]amino]phenyl]-4-[(4-chloro-2-nitrophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxamide
CID 11979790
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
CID 11714927
3-methoxy-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 5156929
3-[(4-methoxyphenyl)sulfonylamino]-N-[4-[4-[[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]phenyl]phenyl]benzamide
CID 121043305
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
3-acetamido-N-(3-cyclopentylsulfonylphenyl)-4-methylbenzamide
CID 46473011
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26593901
N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7553556
4-[(2,3-dimethylphenyl)sulfamoyl]-N-(4-methoxyphenyl)benzamide
CID 9411974

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)?
The IUPAC name of calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate) (CID 11979397) is calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate).
What is the SMILES notation for calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)?
The canonical SMILES for calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate) is COc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1.COc1ccc(NC(=O)C2=Cc3ccccc3/C(=N/Nc3cc(C(=O)Nc4cccc(S(=O)(=O)[O-])c4)ccc3C)C2=O)cc1.[Ca+2].
What is the InChIKey of calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)?
The InChIKey is MVOVSLDNNBTJIE-CHTASWDYSA-L. The full InChI is InChI=1S/2C32H26N4O7S.Ca/c2*1-19-10-11-21(31(38)34-23-7-5-8-25(18-23)44(40,41)42)17-28(19)35-36-29-26-9-4-3-6-20(26)16-27(30(29)37)32(39)33-22-12-14-24(43-2)15-13-22;/h2*3-18,35H,1-2H3,(H,33,39)(H,34,38)(H,40,41,42);/q;;+2/p-2/b2*36-29-;.
What are the key properties of calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate)?
calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate) has a molecular weight of 1259.36 g/mol, XLogP of 8.78, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[[3-[(2Z)-2-[3-[(4-methoxyphenyl)carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-4-methylbenzoyl]amino]benzenesulfonate) is sourced from PubChem (CID 11979397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).