4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate

C31H36ClN5O5 — CID 157156398

IUPAC4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate
SMILESNc1nc(N)c(C(=O)CC2CCC[N+](CCCc3ccc(C(=O)[O-])cc3)(CCCc3ccc(C(=O)O)cc3)C2)nc1Cl
InChIInChI=1S/C31H36ClN5O5/c32-27-29(34)36-28(33)26(35-27)25(38)18-22-6-3-17-37(19-22,15-1-4-20-7-11-23(12-8-20)30(39)40)16-2-5-21-9-13-24(14-10-21)31(41)42/h7-14,22H,1-6,15-19H2,(H5-,33,34,36,38,39,40,41,42)
InChIKeyALVYRRXVQCFJFY-UHFFFAOYSA-N
MW594.11 g/mol
LogP3.42
Rot. Bonds13

About 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate

4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate (PubChem CID 157156398) has the molecular formula C31H36ClN5O5 and a molecular weight of 594.11 g/mol. Its IUPAC name is 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate.

Molecular Properties

Compound Name4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate
PubChem CID157156398
Molecular FormulaC31H36ClN5O5
Molecular Weight594.11 g/mol
Exact Mass593.24
IUPAC Name4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate
SMILESNc1nc(N)c(C(=O)CC2CCC[N+](CCCc3ccc(C(=O)[O-])cc3)(CCCc3ccc(C(=O)O)cc3)C2)nc1Cl
InChIInChI=1S/C31H36ClN5O5/c32-27-29(34)36-28(33)26(35-27)25(38)18-22-6-3-17-37(19-22,15-1-4-20-7-11-23(12-8-20)30(39)40)16-2-5-21-9-13-24(14-10-21)31(41)42/h7-14,22H,1-6,15-19H2,(H5-,33,34,36,38,39,40,41,42)
InChIKeyALVYRRXVQCFJFY-UHFFFAOYSA-N
XLogP3.42
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.11
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate?
The IUPAC name of 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate (CID 157156398) is 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate.
What is the SMILES notation for 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate?
The canonical SMILES for 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate is Nc1nc(N)c(C(=O)CC2CCC[N+](CCCc3ccc(C(=O)[O-])cc3)(CCCc3ccc(C(=O)O)cc3)C2)nc1Cl.
What is the InChIKey of 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate?
The InChIKey is ALVYRRXVQCFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O5/c32-27-29(34)36-28(33)26(35-27)25(38)18-22-6-3-17-37(19-22,15-1-4-20-7-11-23(12-8-20)30(39)40)16-2-5-21-9-13-24(14-10-21)31(41)42/h7-14,22H,1-6,15-19H2,(H5-,33,34,36,38,39,40,41,42).
What are the key properties of 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate?
4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate has a molecular weight of 594.11 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[3-(4-carboxyphenyl)propyl]-3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]piperidin-1-ium-1-yl]propyl]benzoate is sourced from PubChem (CID 157156398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).