[2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate

C33H45Cl2N4O4+ — CID 87699357

IUPAC[2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(C)CC(CC[N+]1(C2(C(=O)N(C)C)CCNCC2)CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H45Cl2N4O4/c1-24(40)43-30-11-7-6-10-27(30)31(41)38(4)23-26(25-12-13-28(34)29(35)22-25)14-21-39(19-8-5-9-20-39)33(32(42)37(2)3)15-17-36-18-16-33/h6-7,10-13,22,26,36H,5,8-9,14-21,23H2,1-4H3/q+1
InChIKeyPRALBFWRIULNRJ-UHFFFAOYSA-N
MW632.65 g/mol
LogP5.38
Rot. Bonds10

About [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate

[2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate (PubChem CID 87699357) has the molecular formula C33H45Cl2N4O4+ and a molecular weight of 632.65 g/mol. Its IUPAC name is [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate
PubChem CID87699357
Molecular FormulaC33H45Cl2N4O4+
Molecular Weight632.65 g/mol
Exact Mass631.28
IUPAC Name[2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(C)CC(CC[N+]1(C2(C(=O)N(C)C)CCNCC2)CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H45Cl2N4O4/c1-24(40)43-30-11-7-6-10-27(30)31(41)38(4)23-26(25-12-13-28(34)29(35)22-25)14-21-39(19-8-5-9-20-39)33(32(42)37(2)3)15-17-36-18-16-33/h6-7,10-13,22,26,36H,5,8-9,14-21,23H2,1-4H3/q+1
InChIKeyPRALBFWRIULNRJ-UHFFFAOYSA-N
XLogP5.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate (CID 87699357) is [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N(C)CC(CC[N+]1(C2(C(=O)N(C)C)CCNCC2)CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate?
The InChIKey is PRALBFWRIULNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45Cl2N4O4/c1-24(40)43-30-11-7-6-10-27(30)31(41)38(4)23-26(25-12-13-28(34)29(35)22-25)14-21-39(19-8-5-9-20-39)33(32(42)37(2)3)15-17-36-18-16-33/h6-7,10-13,22,26,36H,5,8-9,14-21,23H2,1-4H3/q+1.
What are the key properties of [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate?
[2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate has a molecular weight of 632.65 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-1-ium-1-yl]butyl]-methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 87699357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).