benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride

C68H84BrClN12O8S — CID 159664727

IUPACbenzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride
SMILESBr.C.Cl.N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1.N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1.O=[N+]([O-])c1ccc2ccn(CCCN3CCOCC3)c2c1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/2C20H24N4O2.C15H19N3O3.C12H11NOS.CH4.BrH.ClH/c2*21-20(19-3-1-12-26-19)22-17-5-4-16-6-9-24(18(16)15-17)8-2-7-23-10-13-25-14-11-23;19-18(20)14-3-2-13-4-7-17(15(13)12-14)6-1-5-16-8-10-21-11-9-16;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;;;/h2*1,3-6,9,12,15H,2,7-8,10-11,13-14H2,(H2,21,22);2-4,7,12H,1,5-6,8-11H2;1-8,13H,9H2;1H4;2*1H/b;;;13-12-;;;
InChIKeyAVVVYRRORJNXPJ-WTIOQELXSA-N
MW1344.92 g/mol
LogP13.43
Rot. Bonds20

About benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride

benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride (PubChem CID 159664727) has the molecular formula C68H84BrClN12O8S and a molecular weight of 1344.92 g/mol. Its IUPAC name is benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride.

Molecular Properties

Compound Namebenzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride
PubChem CID159664727
Molecular FormulaC68H84BrClN12O8S
Molecular Weight1344.92 g/mol
Exact Mass1342.51
IUPAC Namebenzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride
SMILESBr.C.Cl.N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1.N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1.O=[N+]([O-])c1ccc2ccn(CCCN3CCOCC3)c2c1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/2C20H24N4O2.C15H19N3O3.C12H11NOS.CH4.BrH.ClH/c2*21-20(19-3-1-12-26-19)22-17-5-4-16-6-9-24(18(16)15-17)8-2-7-23-10-13-25-14-11-23;19-18(20)14-3-2-13-4-7-17(15(13)12-14)6-1-5-16-8-10-21-11-9-16;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;;;/h2*1,3-6,9,12,15H,2,7-8,10-11,13-14H2,(H2,21,22);2-4,7,12H,1,5-6,8-11H2;1-8,13H,9H2;1H4;2*1H/b;;;13-12-;;;
InChIKeyAVVVYRRORJNXPJ-WTIOQELXSA-N
XLogP13.43
TPSA235.37 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.92
LogP ≤ 513.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride?
The IUPAC name of benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride (CID 159664727) is benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride.
What is the SMILES notation for benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride?
The canonical SMILES for benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride is Br.C.Cl.N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1.N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1.O=[N+]([O-])c1ccc2ccn(CCCN3CCOCC3)c2c1.[H]/N=C(\SCc1ccccc1)c1ccco1.
What is the InChIKey of benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride?
The InChIKey is AVVVYRRORJNXPJ-WTIOQELXSA-N. The full InChI is InChI=1S/2C20H24N4O2.C15H19N3O3.C12H11NOS.CH4.BrH.ClH/c2*21-20(19-3-1-12-26-19)22-17-5-4-16-6-9-24(18(16)15-17)8-2-7-23-10-13-25-14-11-23;19-18(20)14-3-2-13-4-7-17(15(13)12-14)6-1-5-16-8-10-21-11-9-16;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;;;/h2*1,3-6,9,12,15H,2,7-8,10-11,13-14H2,(H2,21,22);2-4,7,12H,1,5-6,8-11H2;1-8,13H,9H2;1H4;2*1H/b;;;13-12-;;;.
What are the key properties of benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride?
benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride has a molecular weight of 1344.92 g/mol, XLogP of 13.43, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl furan-2-carboximidothioate;methane;bis(N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide);4-[3-(6-nitroindol-1-yl)propyl]morpholine;hydrobromide;hydrochloride is sourced from PubChem (CID 159664727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).