bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate

C42H56Cl2N4O14S3 — CID 45375836

IUPACbis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate
SMILESCN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O.CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O.O.O.O=S(=O)(O)O
InChIInChI=1S/2C21H25ClN2O4S.H2O4S.2H2O/c2*1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;1-5(2,3)4;;/h2*5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H2,1,2,3,4);2*1H2
InChIKeyKVVMXNNJBVTOSX-UHFFFAOYSA-N
MW1008.03 g/mol
LogP6.08
Rot. Bonds16

About bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate

bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate (PubChem CID 45375836) has the molecular formula C42H56Cl2N4O14S3 and a molecular weight of 1008.03 g/mol. Its IUPAC name is bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate.

Molecular Properties

Compound Namebis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate
PubChem CID45375836
Molecular FormulaC42H56Cl2N4O14S3
Molecular Weight1008.03 g/mol
Exact Mass1006.23
IUPAC Namebis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate
SMILESCN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O.CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O.O.O.O=S(=O)(O)O
InChIInChI=1S/2C21H25ClN2O4S.H2O4S.2H2O/c2*1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;1-5(2,3)4;;/h2*5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H2,1,2,3,4);2*1H2
InChIKeyKVVMXNNJBVTOSX-UHFFFAOYSA-N
XLogP6.08
TPSA311.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.03
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate?
The IUPAC name of bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate (CID 45375836) is bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate.
What is the SMILES notation for bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate?
The canonical SMILES for bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate is CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O.CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O.O.O.O=S(=O)(O)O.
What is the InChIKey of bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate?
The InChIKey is KVVMXNNJBVTOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25ClN2O4S.H2O4S.2H2O/c2*1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;1-5(2,3)4;;/h2*5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H2,1,2,3,4);2*1H2.
What are the key properties of bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate?
bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate has a molecular weight of 1008.03 g/mol, XLogP of 6.08, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid);sulfuric acid;dihydrate is sourced from PubChem (CID 45375836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).