bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)

C72H88F6N10O8 — CID 173125244

IUPACbis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)
SMILESCOc1ccc(CNC(=O)c2cccc(CN3CC[N+](C)(C)CC3)c2)cc1-c1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.COc1ccc(CNC(=O)c2cccc(CN3CC[N+](C)(C)CC3)c2)cc1-c1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C34H43N5O2.2C2HF3O2/c2*1-39(2)14-12-37(13-15-39)22-26-6-5-9-29(17-26)34(40)36-20-25-10-11-33(41-3)32(18-25)28-8-4-7-27(16-28)23-38-24-30-19-31(38)21-35-30;2*3-2(4,5)1(6)7/h2*4-11,16-18,30-31,35H,12-15,19-24H2,1-3H3;2*(H,6,7)/t2*30-,31-;;/m00../s1
InChIKeyFPRNNYISSARYOD-NXCCULDLSA-N
MW1335.55 g/mol
LogP6.06
Rot. Bonds18

About bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)

bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate) (PubChem CID 173125244) has the molecular formula C72H88F6N10O8 and a molecular weight of 1335.55 g/mol. Its IUPAC name is bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)
PubChem CID173125244
Molecular FormulaC72H88F6N10O8
Molecular Weight1335.55 g/mol
Exact Mass1334.67
IUPAC Namebis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)
SMILESCOc1ccc(CNC(=O)c2cccc(CN3CC[N+](C)(C)CC3)c2)cc1-c1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.COc1ccc(CNC(=O)c2cccc(CN3CC[N+](C)(C)CC3)c2)cc1-c1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C34H43N5O2.2C2HF3O2/c2*1-39(2)14-12-37(13-15-39)22-26-6-5-9-29(17-26)34(40)36-20-25-10-11-33(41-3)32(18-25)28-8-4-7-27(16-28)23-38-24-30-19-31(38)21-35-30;2*3-2(4,5)1(6)7/h2*4-11,16-18,30-31,35H,12-15,19-24H2,1-3H3;2*(H,6,7)/t2*30-,31-;;/m00../s1
InChIKeyFPRNNYISSARYOD-NXCCULDLSA-N
XLogP6.06
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.55
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate) (CID 173125244) is bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate) is COc1ccc(CNC(=O)c2cccc(CN3CC[N+](C)(C)CC3)c2)cc1-c1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.COc1ccc(CNC(=O)c2cccc(CN3CC[N+](C)(C)CC3)c2)cc1-c1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)?
The InChIKey is FPRNNYISSARYOD-NXCCULDLSA-N. The full InChI is InChI=1S/2C34H43N5O2.2C2HF3O2/c2*1-39(2)14-12-37(13-15-39)22-26-6-5-9-29(17-26)34(40)36-20-25-10-11-33(41-3)32(18-25)28-8-4-7-27(16-28)23-38-24-30-19-31(38)21-35-30;2*3-2(4,5)1(6)7/h2*4-11,16-18,30-31,35H,12-15,19-24H2,1-3H3;2*(H,6,7)/t2*30-,31-;;/m00../s1.
What are the key properties of bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate)?
bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1335.55 g/mol, XLogP of 6.06, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]benzamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 173125244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).