bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate

C143H122Cl5N31O7 — CID 157235400

IUPACbis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESC#Cc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.C#Cc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.Cc1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1.Cc1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1
InChIInChI=1S/C29H26ClN7O3.2C29H23ClN6O.2C28H25ClN6O/c1-40-29(38)33-23-8-4-19(5-9-23)21-13-26(31-15-21)25(12-18-2-3-18)28-10-6-20(16-37(28)39)24-14-22(30)7-11-27(24)36-17-32-34-35-36;2*1-2-19-5-7-21(8-6-19)23-14-27(31-16-23)26(13-20-3-4-20)29-11-9-22(17-36(29)37)25-15-24(30)10-12-28(25)35-18-32-33-34-35;2*1-18-3-2-4-20(11-18)22-13-26(30-15-22)25(12-19-5-6-19)28-9-7-21(16-35(28)36)24-14-23(29)8-10-27(24)34-17-31-32-33-34/h4-11,14-18,25H,2-3,12-13H2,1H3,(H,33,38);2*1,5-12,15-18,20,26H,3-4,13-14H2;2*2-4,7-11,14-17,19,25H,5-6,12-13H2,1H3
InChIKeyAUOQLMFYVPLOCO-UHFFFAOYSA-N
MW2564.02 g/mol
LogP27.69
Rot. Bonds36

About bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate

bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (PubChem CID 157235400) has the molecular formula C143H122Cl5N31O7 and a molecular weight of 2564.02 g/mol. Its IUPAC name is bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namebis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
PubChem CID157235400
Molecular FormulaC143H122Cl5N31O7
Molecular Weight2564.02 g/mol
Exact Mass2559.86
IUPAC Namebis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESC#Cc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.C#Cc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.Cc1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1.Cc1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1
InChIInChI=1S/C29H26ClN7O3.2C29H23ClN6O.2C28H25ClN6O/c1-40-29(38)33-23-8-4-19(5-9-23)21-13-26(31-15-21)25(12-18-2-3-18)28-10-6-20(16-37(28)39)24-14-22(30)7-11-27(24)36-17-32-34-35-36;2*1-2-19-5-7-21(8-6-19)23-14-27(31-16-23)26(13-20-3-4-20)29-11-9-22(17-36(29)37)25-15-24(30)10-12-28(25)35-18-32-33-34-35;2*1-18-3-2-4-20(11-18)22-13-26(30-15-22)25(12-19-5-6-19)28-9-7-21(16-35(28)36)24-14-23(29)8-10-27(24)34-17-31-32-33-34/h4-11,14-18,25H,2-3,12-13H2,1H3,(H,33,38);2*1,5-12,15-18,20,26H,3-4,13-14H2;2*2-4,7-11,14-17,19,25H,5-6,12-13H2,1H3
InChIKeyAUOQLMFYVPLOCO-UHFFFAOYSA-N
XLogP27.69
TPSA452.83 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002564.02
LogP ≤ 527.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The IUPAC name of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (CID 157235400) is bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate.
What is the SMILES notation for bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The canonical SMILES for bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is C#Cc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.C#Cc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.Cc1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1.Cc1cccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)c1.
What is the InChIKey of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The InChIKey is AUOQLMFYVPLOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O3.2C29H23ClN6O.2C28H25ClN6O/c1-40-29(38)33-23-8-4-19(5-9-23)21-13-26(31-15-21)25(12-18-2-3-18)28-10-6-20(16-37(28)39)24-14-22(30)7-11-27(24)36-17-32-34-35-36;2*1-2-19-5-7-21(8-6-19)23-14-27(31-16-23)26(13-20-3-4-20)29-11-9-22(17-36(29)37)25-15-24(30)10-12-28(25)35-18-32-33-34-35;2*1-18-3-2-4-20(11-18)22-13-26(30-15-22)25(12-19-5-6-19)28-9-7-21(16-35(28)36)24-14-23(29)8-10-27(24)34-17-31-32-33-34/h4-11,14-18,25H,2-3,12-13H2,1H3,(H,33,38);2*1,5-12,15-18,20,26H,3-4,13-14H2;2*2-4,7-11,14-17,19,25H,5-6,12-13H2,1H3.
What are the key properties of bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate has a molecular weight of 2564.02 g/mol, XLogP of 27.69, 36 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);bis(5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[2-cyclopropyl-1-[4-(3-methylphenyl)-3H-pyrrol-2-yl]ethyl]-1-oxidopyridin-1-ium);methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is sourced from PubChem (CID 157235400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).